REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2nwx_1_A DATA FIRST_RESID 12 DATA SEQUENCE VLQKILIGLI LGAIVGLILG HYGYAHAVHT YVKPFGDLFV RLLKMLVMPI DATA SEQUENCE VFASLVVGAA SISPARLGRV GVKIVVYYLL TSAFAVTLGI IMARLFNPGA DATA SEQUENCE GIHLAVGGQQ FXXXXXPPLV HILLDIVPTN PFGALANGQV LPTIFFAIIL DATA SEQUENCE GIAITYLMNS ENEKVRKSAE TLLDAINGLA EAMYKIVNGV MQYAPIGVFA DATA SEQUENCE LIAYVMAEQG VHVVGELAKV TAAVYVGLTL QILLVYFVLL KIYGIDPISF DATA SEQUENCE IKHAKDAMLT AFVTRSSSGT LPVTMRVAKE MGISEGIYSF TLPLGATINM DATA SEQUENCE DGTALYQGVC TFFIANALGS HLTVGQQLTI VLTAVLASIG TAGVPGAGAI DATA SEQUENCE MLAMVLHSVG LPLTDPNVAA AYAMILGIDA ILDMGRTMVN VTGDLTGTAI DATA SEQUENCE VAKTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.076 176.094 -0.031 0.000 1.182 12 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 12 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 13 L N 0.733 121.940 121.223 -0.027 0.000 2.928 13 L HA 0.812 5.019 4.340 -0.222 0.000 0.236 13 L C 1.181 178.036 176.870 -0.026 0.000 1.290 13 L CA 1.488 56.312 54.840 -0.026 0.000 1.099 13 L CB -0.715 41.332 42.059 -0.021 0.000 1.437 13 L HN 2.021 nan 8.230 nan 0.000 0.493 14 Q N -1.139 118.643 119.800 -0.029 0.000 2.214 14 Q HA 0.323 4.530 4.340 -0.222 0.000 0.229 14 Q C 2.085 178.062 176.000 -0.038 0.000 0.835 14 Q CA 1.016 56.802 55.803 -0.028 0.000 0.953 14 Q CB -0.245 28.479 28.738 -0.023 0.000 1.131 14 Q HN 0.903 nan 8.270 nan 0.000 0.501 15 K N 0.372 120.744 120.400 -0.048 0.000 2.283 15 K HA 0.140 4.327 4.320 -0.222 0.000 0.202 15 K C 1.913 178.469 176.600 -0.073 0.000 1.048 15 K CA 1.288 57.535 56.287 -0.067 0.000 0.948 15 K CB -0.452 32.002 32.500 -0.076 0.000 0.742 15 K HN 0.471 nan 8.250 nan 0.000 0.458 16 I N 0.827 121.361 120.570 -0.060 0.000 2.163 16 I HA -0.164 3.873 4.170 -0.222 0.000 0.240 16 I C 2.163 178.263 176.117 -0.029 0.000 1.081 16 I CA 0.689 61.957 61.300 -0.055 0.000 1.353 16 I CB -0.059 37.916 38.000 -0.041 0.000 1.054 16 I HN 0.188 nan 8.210 nan 0.000 0.407 17 L N -0.028 121.181 121.223 -0.024 0.000 2.141 17 L HA -0.135 4.072 4.340 -0.222 0.000 0.209 17 L C 2.836 179.700 176.870 -0.010 0.000 1.094 17 L CA 1.926 56.757 54.840 -0.015 0.000 0.763 17 L CB -1.799 40.249 42.059 -0.018 0.000 0.908 17 L HN 0.328 nan 8.230 nan 0.000 0.437 18 I N -0.513 120.041 120.570 -0.026 0.000 2.315 18 I HA -0.018 4.019 4.170 -0.222 0.000 0.248 18 I C 2.563 178.663 176.117 -0.029 0.000 1.117 18 I CA 1.805 63.083 61.300 -0.036 0.000 1.404 18 I CB -1.551 36.412 38.000 -0.062 0.000 1.071 18 I HN 0.290 nan 8.210 nan 0.000 0.419 19 G N -0.181 108.603 108.800 -0.025 0.000 2.395 19 G HA2 -0.094 3.733 3.960 -0.222 0.000 0.214 19 G HA3 -0.094 3.733 3.960 -0.222 0.000 0.214 19 G C 1.695 176.695 174.900 0.166 0.000 1.177 19 G CA 1.014 46.139 45.100 0.041 0.000 0.794 19 G HN 0.667 nan 8.290 nan 0.000 0.532 20 L N 0.433 121.709 121.223 0.088 0.000 2.042 20 L HA -0.021 4.186 4.340 -0.222 0.000 0.210 20 L C 2.382 179.309 176.870 0.096 0.000 1.076 20 L CA 1.541 56.437 54.840 0.095 0.000 0.749 20 L CB -0.174 41.918 42.059 0.056 0.000 0.893 20 L HN 0.083 nan 8.230 nan 0.000 0.432 21 I N -1.016 119.596 120.570 0.070 0.000 2.339 21 I HA -0.141 3.896 4.170 -0.222 0.000 0.245 21 I C 2.394 178.563 176.117 0.087 0.000 1.096 21 I CA 1.015 62.350 61.300 0.058 0.000 1.408 21 I CB -1.209 36.807 38.000 0.027 0.000 1.092 21 I HN 0.344 nan 8.210 nan 0.000 0.423 22 L N 1.551 122.839 121.223 0.108 0.000 1.989 22 L HA -0.119 4.088 4.340 -0.222 0.000 0.211 22 L C 2.406 179.466 176.870 0.317 0.000 1.071 22 L CA 2.449 57.385 54.840 0.160 0.000 0.749 22 L CB -1.282 40.819 42.059 0.070 0.000 0.890 22 L HN 0.236 nan 8.230 nan 0.000 0.431 23 G N -1.259 107.818 108.800 0.462 0.000 2.440 23 G HA2 -0.272 3.554 3.960 -0.222 0.000 0.218 23 G HA3 -0.272 3.554 3.960 -0.222 0.000 0.218 23 G C 1.609 176.517 174.900 0.014 0.000 1.154 23 G CA 0.921 46.111 45.100 0.150 0.000 0.767 23 G HN 0.688 nan 8.290 nan 0.000 0.552 24 A N 0.346 123.205 122.820 0.064 0.000 1.908 24 A HA 0.013 4.200 4.320 -0.222 0.000 0.218 24 A C 2.346 179.951 177.584 0.034 0.000 1.181 24 A CA 1.578 53.641 52.037 0.044 0.000 0.627 24 A CB -0.305 18.732 19.000 0.062 0.000 0.818 24 A HN 0.312 nan 8.150 nan 0.000 0.445 25 I N -0.830 119.771 120.570 0.051 0.000 2.162 25 I HA -0.136 3.901 4.170 -0.222 0.000 0.238 25 I C 2.463 178.602 176.117 0.036 0.000 1.076 25 I CA 0.985 62.307 61.300 0.038 0.000 1.353 25 I CB -0.581 37.442 38.000 0.038 0.000 1.063 25 I HN 0.111 nan 8.210 nan 0.000 0.408 26 V N 0.944 120.902 119.914 0.073 0.000 2.324 26 V HA -0.305 3.682 4.120 -0.222 0.000 0.250 26 V C 2.481 178.589 176.094 0.023 0.000 1.060 26 V CA 2.225 64.568 62.300 0.071 0.000 1.042 26 V CB -1.719 30.214 31.823 0.185 0.000 0.650 26 V HN 0.602 nan 8.190 nan 0.000 0.450 27 G N -0.363 108.429 108.800 -0.013 0.000 2.552 27 G HA2 -0.280 3.546 3.960 -0.222 0.000 0.216 27 G HA3 -0.280 3.546 3.960 -0.222 0.000 0.216 27 G C 1.513 176.431 174.900 0.029 0.000 1.240 27 G CA 1.153 46.246 45.100 -0.012 0.000 0.796 27 G HN 0.389 nan 8.290 nan 0.000 0.568 28 L N 0.831 122.069 121.223 0.024 0.000 2.064 28 L HA -0.168 4.039 4.340 -0.222 0.000 0.216 28 L C 2.804 179.717 176.870 0.072 0.000 1.077 28 L CA 1.556 56.422 54.840 0.042 0.000 0.766 28 L CB -0.508 41.565 42.059 0.022 0.000 0.890 28 L HN 0.358 nan 8.230 nan 0.000 0.435 29 I N -1.571 119.019 120.570 0.033 0.000 2.113 29 I HA -0.351 3.686 4.170 -0.222 0.000 0.238 29 I C 2.354 178.507 176.117 0.059 0.000 1.070 29 I CA 1.450 62.747 61.300 -0.005 0.000 1.332 29 I CB -0.308 37.633 38.000 -0.098 0.000 1.044 29 I HN 0.201 nan 8.210 nan 0.000 0.402 30 L N 0.336 121.603 121.223 0.072 0.000 2.187 30 L HA -0.172 4.035 4.340 -0.222 0.000 0.213 30 L C 2.352 179.381 176.870 0.265 0.000 1.100 30 L CA 1.409 56.353 54.840 0.173 0.000 0.765 30 L CB -0.701 41.450 42.059 0.154 0.000 0.904 30 L HN 0.360 nan 8.230 nan 0.000 0.437 31 G N -2.669 106.260 108.800 0.214 0.000 2.623 31 G HA2 -0.205 3.621 3.960 -0.222 0.000 0.214 31 G HA3 -0.205 3.621 3.960 -0.222 0.000 0.214 31 G C 1.461 176.488 174.900 0.212 0.000 1.138 31 G CA -0.039 45.180 45.100 0.198 0.000 0.794 31 G HN 0.399 nan 8.290 nan 0.000 0.535 32 H N -0.726 118.466 119.070 0.203 0.000 2.529 32 H HA 0.074 4.494 4.556 -0.226 0.000 0.277 32 H C 0.339 175.822 175.328 0.257 0.000 0.999 32 H CA 0.580 56.765 56.048 0.228 0.000 1.256 32 H CB 0.357 30.297 29.762 0.297 0.000 1.402 32 H HN 0.353 nan 8.280 nan 0.000 0.566 33 Y N -0.102 120.229 120.300 0.052 0.000 2.756 33 Y HA 0.277 4.691 4.550 -0.227 0.000 0.300 33 Y C 1.504 177.256 175.900 -0.247 0.000 1.113 33 Y CA -0.056 58.014 58.100 -0.050 0.000 1.291 33 Y CB 0.350 38.847 38.460 0.063 0.000 1.175 33 Y HN 0.281 nan 8.280 nan 0.000 0.534 34 G N -0.225 108.525 108.800 -0.083 0.000 2.233 34 G HA2 -0.382 3.445 3.960 -0.222 0.000 0.270 34 G HA3 -0.382 3.445 3.960 -0.222 0.000 0.270 34 G C 0.270 175.081 174.900 -0.149 0.000 1.011 34 G CA 0.339 45.346 45.100 -0.155 0.000 0.762 34 G HN 0.636 nan 8.290 nan 0.000 0.511 35 Y N -0.343 120.041 120.300 0.140 0.000 2.746 35 Y HA 0.436 4.851 4.550 -0.226 0.000 0.312 35 Y C 2.328 178.333 175.900 0.175 0.000 1.117 35 Y CA -0.004 58.181 58.100 0.140 0.000 1.324 35 Y CB 0.317 38.844 38.460 0.112 0.000 1.173 35 Y HN 0.357 nan 8.280 nan 0.000 0.529 36 A N -0.725 122.288 122.820 0.323 0.000 2.032 36 A HA -0.256 3.930 4.320 -0.222 0.000 0.221 36 A C 1.328 179.152 177.584 0.399 0.000 1.165 36 A CA 1.982 54.218 52.037 0.331 0.000 0.645 36 A CB -0.395 18.787 19.000 0.302 0.000 0.807 36 A HN 0.571 nan 8.150 nan 0.000 0.453 37 H N -1.974 117.245 119.070 0.249 0.000 2.654 37 H HA 0.438 4.856 4.556 -0.229 0.000 0.264 37 H C 2.223 177.698 175.328 0.245 0.000 0.954 37 H CA 0.495 56.681 56.048 0.230 0.000 1.199 37 H CB 0.087 29.943 29.762 0.156 0.000 1.446 37 H HN 0.453 nan 8.280 nan 0.000 0.516 38 A N 0.193 123.207 122.820 0.323 0.000 1.930 38 A HA -0.084 4.103 4.320 -0.222 0.000 0.217 38 A C 2.280 179.954 177.584 0.149 0.000 1.175 38 A CA 1.429 53.529 52.037 0.105 0.000 0.627 38 A CB -0.641 18.250 19.000 -0.181 0.000 0.815 38 A HN 0.207 nan 8.150 nan 0.000 0.443 39 V N -0.434 119.598 119.914 0.196 0.000 2.229 39 V HA -0.240 3.747 4.120 -0.222 0.000 0.243 39 V C 2.544 178.723 176.094 0.141 0.000 1.042 39 V CA 2.025 64.433 62.300 0.181 0.000 1.000 39 V CB -1.031 30.932 31.823 0.235 0.000 0.637 39 V HN 0.778 nan 8.190 nan 0.000 0.446 40 H N 0.618 119.705 119.070 0.029 0.000 2.426 40 H HA -0.194 4.222 4.556 -0.234 0.000 0.298 40 H C 2.091 177.308 175.328 -0.185 0.000 1.107 40 H CA 2.373 58.292 56.048 -0.216 0.000 1.298 40 H CB -0.204 29.385 29.762 -0.288 0.000 1.377 40 H HN 0.581 nan 8.280 nan 0.000 0.519 41 T N -1.804 112.838 114.554 0.147 0.000 3.043 41 T HA -0.045 4.172 4.350 -0.222 0.000 0.263 41 T C 1.421 176.092 174.700 -0.048 0.000 1.094 41 T CA 0.646 62.809 62.100 0.105 0.000 1.127 41 T CB -0.095 68.921 68.868 0.247 0.000 0.905 41 T HN 0.250 nan 8.240 nan 0.000 0.490 42 Y N -0.847 119.400 120.300 -0.087 0.000 2.452 42 Y HA 0.296 4.711 4.550 -0.226 0.000 0.262 42 Y C 2.162 177.998 175.900 -0.106 0.000 1.089 42 Y CA -0.134 57.914 58.100 -0.088 0.000 1.262 42 Y CB 1.194 39.642 38.460 -0.019 0.000 1.236 42 Y HN 0.091 nan 8.280 nan 0.000 0.512 43 V N -1.256 118.681 119.914 0.038 0.000 3.090 43 V HA 0.109 4.096 4.120 -0.222 0.000 0.237 43 V C 2.077 178.140 176.094 -0.053 0.000 1.209 43 V CA 1.213 63.554 62.300 0.069 0.000 1.209 43 V CB -0.493 31.377 31.823 0.078 0.000 0.971 43 V HN 0.116 nan 8.190 nan 0.000 0.477 44 K N 1.013 121.290 120.400 -0.206 0.000 2.515 44 K HA -0.015 4.172 4.320 -0.222 0.000 0.196 44 K C -0.220 176.203 176.600 -0.294 0.000 1.038 44 K CA 1.425 57.519 56.287 -0.321 0.000 0.967 44 K CB -1.917 30.137 32.500 -0.742 0.000 0.780 44 K HN 0.602 nan 8.250 nan 0.000 0.483 45 P HA 0.024 nan 4.420 nan 0.000 0.217 45 P C 1.067 178.305 177.300 -0.103 0.000 1.154 45 P CA 0.504 63.433 63.100 -0.285 0.000 0.841 45 P CB -0.054 31.375 31.700 -0.453 0.000 0.788 46 F N 0.098 120.081 119.950 0.055 0.000 2.126 46 F HA -0.117 4.276 4.527 -0.224 0.000 0.299 46 F C 2.592 178.526 175.800 0.223 0.000 1.096 46 F CA 1.096 59.207 58.000 0.184 0.000 1.255 46 F CB -1.248 37.840 39.000 0.146 0.000 0.997 46 F HN -0.030 nan 8.300 nan 0.000 0.479 47 G N -0.668 108.301 108.800 0.282 0.000 2.432 47 G HA2 -0.223 3.603 3.960 -0.222 0.000 0.219 47 G HA3 -0.223 3.603 3.960 -0.222 0.000 0.219 47 G C 1.265 176.308 174.900 0.238 0.000 1.135 47 G CA 1.138 46.374 45.100 0.227 0.000 0.767 47 G HN 0.233 nan 8.290 nan 0.000 0.550 48 D N -0.297 120.178 120.400 0.125 0.000 2.213 48 D HA -0.008 4.499 4.640 -0.222 0.000 0.205 48 D C 2.425 178.788 176.300 0.106 0.000 0.961 48 D CA 0.106 54.145 54.000 0.065 0.000 0.853 48 D CB -0.012 40.763 40.800 -0.043 0.000 0.967 48 D HN 0.207 nan 8.370 nan 0.000 0.496 49 L N 0.781 122.108 121.223 0.174 0.000 1.990 49 L HA -0.184 4.023 4.340 -0.222 0.000 0.213 49 L C 2.119 179.111 176.870 0.204 0.000 1.072 49 L CA 1.543 56.477 54.840 0.157 0.000 0.755 49 L CB -1.052 41.135 42.059 0.213 0.000 0.889 49 L HN -0.049 nan 8.230 nan 0.000 0.432 50 F N -0.377 119.740 119.950 0.277 0.000 2.087 50 F HA -0.255 4.136 4.527 -0.227 0.000 0.299 50 F C 2.147 178.028 175.800 0.135 0.000 1.100 50 F CA 2.237 60.420 58.000 0.306 0.000 1.226 50 F CB -0.880 38.334 39.000 0.357 0.000 0.983 50 F HN -0.008 nan 8.300 nan 0.000 0.479 51 V N 1.071 120.941 119.914 -0.074 0.000 2.307 51 V HA -0.244 3.743 4.120 -0.222 0.000 0.245 51 V C 2.641 178.643 176.094 -0.153 0.000 1.045 51 V CA 1.815 63.986 62.300 -0.216 0.000 1.024 51 V CB -0.764 31.012 31.823 -0.078 0.000 0.651 51 V HN 0.208 nan 8.190 nan 0.000 0.449 52 R N 0.111 120.568 120.500 -0.071 0.000 2.133 52 R HA -0.198 4.008 4.340 -0.222 0.000 0.245 52 R C 2.228 178.480 176.300 -0.081 0.000 1.137 52 R CA 1.761 57.824 56.100 -0.063 0.000 0.947 52 R CB -1.246 29.030 30.300 -0.039 0.000 0.865 52 R HN 0.454 nan 8.270 nan 0.000 0.437 53 L N 0.489 121.660 121.223 -0.087 0.000 1.970 53 L HA -0.200 4.006 4.340 -0.222 0.000 0.212 53 L C 2.517 179.320 176.870 -0.112 0.000 1.071 53 L CA 1.321 56.110 54.840 -0.084 0.000 0.751 53 L CB -0.583 41.443 42.059 -0.054 0.000 0.889 53 L HN 0.152 nan 8.230 nan 0.000 0.432 54 L N -0.470 120.635 121.223 -0.197 0.000 2.265 54 L HA -0.185 4.022 4.340 -0.222 0.000 0.215 54 L C 2.666 179.457 176.870 -0.132 0.000 1.117 54 L CA 1.010 55.732 54.840 -0.196 0.000 0.782 54 L CB -0.713 41.149 42.059 -0.327 0.000 0.914 54 L HN 0.352 nan 8.230 nan 0.000 0.441 55 K N -0.002 120.328 120.400 -0.116 0.000 2.031 55 K HA -0.149 4.038 4.320 -0.222 0.000 0.205 55 K C 1.991 178.556 176.600 -0.060 0.000 1.049 55 K CA 1.020 57.260 56.287 -0.079 0.000 0.939 55 K CB -0.379 32.080 32.500 -0.068 0.000 0.717 55 K HN 0.266 nan 8.250 nan 0.000 0.438 56 M N 1.235 120.799 119.600 -0.059 0.000 2.103 56 M HA -0.241 4.106 4.480 -0.222 0.000 0.255 56 M C 1.879 178.155 176.300 -0.040 0.000 1.074 56 M CA 1.807 57.080 55.300 -0.045 0.000 1.090 56 M CB -0.199 32.374 32.600 -0.045 0.000 1.325 56 M HN 0.049 nan 8.290 nan 0.000 0.403 57 L N -0.890 120.302 121.223 -0.052 0.000 2.291 57 L HA -0.098 4.109 4.340 -0.222 0.000 0.214 57 L C 2.218 179.058 176.870 -0.051 0.000 1.120 57 L CA 0.177 54.984 54.840 -0.055 0.000 0.799 57 L CB -0.683 41.332 42.059 -0.074 0.000 0.925 57 L HN 0.185 nan 8.230 nan 0.000 0.446 58 V N -0.705 119.184 119.914 -0.043 0.000 2.407 58 V HA -0.256 3.731 4.120 -0.222 0.000 0.248 58 V C 2.614 178.710 176.094 0.003 0.000 1.055 58 V CA 1.427 63.711 62.300 -0.027 0.000 1.049 58 V CB -0.415 31.394 31.823 -0.023 0.000 0.662 58 V HN 0.352 nan 8.190 nan 0.000 0.455 59 M N -0.556 119.048 119.600 0.007 0.000 2.077 59 M HA -0.020 4.327 4.480 -0.222 0.000 0.261 59 M C 0.174 176.522 176.300 0.080 0.000 1.070 59 M CA 1.955 57.276 55.300 0.034 0.000 1.125 59 M CB -2.371 30.236 32.600 0.012 0.000 1.339 59 M HN 0.259 nan 8.290 nan 0.000 0.409 60 P HA -0.094 nan 4.420 nan 0.000 0.214 60 P C 1.951 179.311 177.300 0.101 0.000 1.162 60 P CA 1.119 64.289 63.100 0.117 0.000 0.879 60 P CB -0.038 31.701 31.700 0.065 0.000 0.786 61 I N -0.651 119.915 120.570 -0.006 0.000 2.236 61 I HA -0.263 3.773 4.170 -0.222 0.000 0.249 61 I C 1.843 177.965 176.117 0.007 0.000 1.102 61 I CA 1.628 62.870 61.300 -0.097 0.000 1.365 61 I CB -0.132 37.733 38.000 -0.225 0.000 1.051 61 I HN -0.188 nan 8.210 nan 0.000 0.420 62 V N 0.257 120.214 119.914 0.071 0.000 2.379 62 V HA -0.271 3.716 4.120 -0.222 0.000 0.245 62 V C 2.068 178.273 176.094 0.184 0.000 1.044 62 V CA 1.854 64.226 62.300 0.119 0.000 1.036 62 V CB -0.684 31.208 31.823 0.115 0.000 0.664 62 V HN 0.454 nan 8.190 nan 0.000 0.453 63 F N 1.667 121.655 119.950 0.063 0.000 2.060 63 F HA -0.068 4.325 4.527 -0.222 0.000 0.295 63 F C 2.311 178.159 175.800 0.081 0.000 1.120 63 F CA 1.451 59.504 58.000 0.089 0.000 1.205 63 F CB -0.930 38.130 39.000 0.099 0.000 0.986 63 F HN 0.064 nan 8.300 nan 0.000 0.470 64 A N 0.062 122.865 122.820 -0.029 0.000 1.849 64 A HA -0.243 3.944 4.320 -0.222 0.000 0.217 64 A C 2.354 179.862 177.584 -0.126 0.000 1.202 64 A CA 2.576 54.510 52.037 -0.171 0.000 0.629 64 A CB -1.559 17.457 19.000 0.027 0.000 0.834 64 A HN 0.467 nan 8.150 nan 0.000 0.447 65 S N -0.818 114.890 115.700 0.014 0.000 2.441 65 S HA -0.156 4.180 4.470 -0.222 0.000 0.242 65 S C 1.649 176.235 174.600 -0.024 0.000 1.018 65 S CA 1.514 59.753 58.200 0.065 0.000 0.988 65 S CB -0.312 63.022 63.200 0.223 0.000 0.778 65 S HN 0.456 nan 8.310 nan 0.000 0.498 66 L N 0.806 121.991 121.223 -0.062 0.000 2.354 66 L HA 0.219 4.425 4.340 -0.222 0.000 0.212 66 L C 1.973 178.751 176.870 -0.155 0.000 1.091 66 L CA 0.984 55.787 54.840 -0.061 0.000 0.828 66 L CB -0.373 41.699 42.059 0.022 0.000 0.973 66 L HN 0.088 nan 8.230 nan 0.000 0.461 67 V N -1.138 118.609 119.914 -0.278 0.000 2.307 67 V HA -0.208 3.778 4.120 -0.222 0.000 0.245 67 V C 2.411 178.387 176.094 -0.198 0.000 1.045 67 V CA 1.677 63.791 62.300 -0.309 0.000 1.024 67 V CB -0.433 31.095 31.823 -0.492 0.000 0.651 67 V HN 0.274 nan 8.190 nan 0.000 0.449 68 V N 1.061 120.878 119.914 -0.162 0.000 2.427 68 V HA -0.110 3.877 4.120 -0.222 0.000 0.248 68 V C 2.549 178.576 176.094 -0.111 0.000 1.051 68 V CA 1.887 64.123 62.300 -0.107 0.000 1.048 68 V CB -1.367 30.417 31.823 -0.065 0.000 0.666 68 V HN 0.611 nan 8.190 nan 0.000 0.456 69 G N -0.249 108.476 108.800 -0.126 0.000 2.708 69 G HA2 0.037 3.864 3.960 -0.222 0.000 0.210 69 G HA3 0.037 3.864 3.960 -0.222 0.000 0.210 69 G C 1.049 175.869 174.900 -0.133 0.000 1.141 69 G CA 0.606 45.620 45.100 -0.143 0.000 0.788 69 G HN 0.629 nan 8.290 nan 0.000 0.531 70 A N 0.193 122.932 122.820 -0.135 0.000 2.797 70 A HA 0.762 4.948 4.320 -0.222 0.000 0.287 70 A C 1.946 179.470 177.584 -0.101 0.000 1.369 70 A CA 0.821 52.778 52.037 -0.132 0.000 0.968 70 A CB -0.311 18.594 19.000 -0.157 0.000 1.069 70 A HN 0.423 nan 8.150 nan 0.000 0.571 71 A N 0.855 123.619 122.820 -0.093 0.000 1.844 71 A HA 0.047 4.234 4.320 -0.222 0.000 0.214 71 A C 1.920 179.464 177.584 -0.066 0.000 1.217 71 A CA 1.367 53.361 52.037 -0.072 0.000 0.644 71 A CB -1.442 17.513 19.000 -0.074 0.000 0.850 71 A HN 1.495 nan 8.150 nan 0.000 0.456 72 S N -0.509 115.145 115.700 -0.077 0.000 2.548 72 S HA 0.029 4.365 4.470 -0.222 0.000 0.266 72 S C 0.303 174.864 174.600 -0.066 0.000 1.374 72 S CA -0.005 58.151 58.200 -0.072 0.000 0.997 72 S CB -0.526 62.623 63.200 -0.086 0.000 0.855 72 S HN 0.442 nan 8.310 nan 0.000 0.534 73 I N 2.905 123.440 120.570 -0.058 0.000 2.828 73 I HA -0.072 3.965 4.170 -0.222 0.000 0.292 73 I C 1.834 177.918 176.117 -0.054 0.000 1.206 73 I CA 0.457 61.731 61.300 -0.045 0.000 1.420 73 I CB 0.275 38.250 38.000 -0.042 0.000 1.368 73 I HN 0.980 nan 8.210 nan 0.000 0.556 74 S N 8.845 124.533 115.700 -0.020 0.000 2.426 74 S HA -0.089 4.248 4.470 -0.222 0.000 0.220 74 S C -0.588 173.980 174.600 -0.054 0.000 1.040 74 S CA 1.687 59.871 58.200 -0.028 0.000 1.094 74 S CB -0.779 62.463 63.200 0.070 0.000 1.072 74 S HN 0.575 nan 8.310 nan 0.000 0.415 75 P HA 0.177 nan 4.420 nan 0.000 0.214 75 P C 0.889 178.159 177.300 -0.050 0.000 1.162 75 P CA 1.532 64.612 63.100 -0.033 0.000 0.879 75 P CB -0.397 31.298 31.700 -0.010 0.000 0.786 76 A N -0.983 121.810 122.820 -0.045 0.000 2.768 76 A HA 0.281 4.467 4.320 -0.222 0.000 0.239 76 A C 1.142 178.680 177.584 -0.076 0.000 1.794 76 A CA 0.071 52.078 52.037 -0.051 0.000 0.853 76 A CB -0.382 18.596 19.000 -0.036 0.000 1.725 76 A HN -0.052 nan 8.150 nan 0.000 0.648 77 R N -2.354 118.103 120.500 -0.071 0.000 3.713 77 R HA -0.281 3.926 4.340 -0.222 0.000 0.478 77 R C 1.458 177.671 176.300 -0.144 0.000 0.252 77 R CA 1.717 57.760 56.100 -0.094 0.000 1.389 77 R CB -2.455 27.785 30.300 -0.101 0.000 0.850 77 R HN 0.587 nan 8.270 nan 0.000 0.566 78 L N 0.499 121.592 121.223 -0.217 0.000 2.054 78 L HA -0.281 3.926 4.340 -0.222 0.000 0.240 78 L C 2.630 179.344 176.870 -0.260 0.000 1.107 78 L CA 2.873 57.501 54.840 -0.354 0.000 0.833 78 L CB -2.193 39.656 42.059 -0.351 0.000 0.929 78 L HN 0.809 nan 8.230 nan 0.000 0.447 79 G N -1.438 107.265 108.800 -0.161 0.000 2.631 79 G HA2 -0.398 3.429 3.960 -0.222 0.000 0.219 79 G HA3 -0.398 3.429 3.960 -0.222 0.000 0.219 79 G C 1.787 176.653 174.900 -0.057 0.000 1.214 79 G CA 2.837 47.883 45.100 -0.090 0.000 0.785 79 G HN 0.541 nan 8.290 nan 0.000 0.596 80 R N -0.260 120.210 120.500 -0.050 0.000 2.073 80 R HA 0.166 4.373 4.340 -0.222 0.000 0.234 80 R C 2.821 179.111 176.300 -0.018 0.000 1.134 80 R CA 1.794 57.880 56.100 -0.023 0.000 0.952 80 R CB -1.405 28.884 30.300 -0.019 0.000 0.850 80 R HN 0.449 nan 8.270 nan 0.000 0.433 81 V N 0.534 120.421 119.914 -0.044 0.000 2.295 81 V HA -0.113 3.874 4.120 -0.222 0.000 0.246 81 V C 2.553 178.684 176.094 0.062 0.000 1.049 81 V CA 2.426 64.716 62.300 -0.016 0.000 1.024 81 V CB -0.923 30.875 31.823 -0.042 0.000 0.648 81 V HN 0.721 nan 8.190 nan 0.000 0.447 82 G N -0.417 108.410 108.800 0.046 0.000 2.628 82 G HA2 -0.288 3.539 3.960 -0.222 0.000 0.217 82 G HA3 -0.288 3.539 3.960 -0.222 0.000 0.217 82 G C 1.682 176.671 174.900 0.149 0.000 1.240 82 G CA 1.571 46.808 45.100 0.229 0.000 0.792 82 G HN 0.422 nan 8.290 nan 0.000 0.593 83 V N 0.883 120.846 119.914 0.082 0.000 2.370 83 V HA -0.260 3.727 4.120 -0.222 0.000 0.252 83 V C 2.833 178.960 176.094 0.056 0.000 1.068 83 V CA 2.548 64.889 62.300 0.067 0.000 1.061 83 V CB -0.519 31.331 31.823 0.045 0.000 0.656 83 V HN 0.392 nan 8.190 nan 0.000 0.455 84 K N -0.738 119.686 120.400 0.039 0.000 1.985 84 K HA -0.157 4.030 4.320 -0.222 0.000 0.210 84 K C 2.093 178.695 176.600 0.003 0.000 1.047 84 K CA 1.724 58.026 56.287 0.024 0.000 0.932 84 K CB -0.358 32.143 32.500 0.002 0.000 0.716 84 K HN 0.294 nan 8.250 nan 0.000 0.439 85 I N 0.886 121.428 120.570 -0.046 0.000 2.252 85 I HA -0.228 3.809 4.170 -0.222 0.000 0.245 85 I C 1.922 177.880 176.117 -0.266 0.000 1.102 85 I CA 1.065 62.219 61.300 -0.243 0.000 1.385 85 I CB -0.173 37.659 38.000 -0.280 0.000 1.064 85 I HN -0.084 nan 8.210 nan 0.000 0.414 86 V N -0.012 119.890 119.914 -0.020 0.000 2.231 86 V HA -0.357 3.630 4.120 -0.222 0.000 0.250 86 V C 2.534 178.693 176.094 0.109 0.000 1.058 86 V CA 2.249 64.615 62.300 0.110 0.000 1.022 86 V CB -0.802 31.100 31.823 0.132 0.000 0.640 86 V HN 0.303 nan 8.190 nan 0.000 0.445 87 V N -0.939 119.024 119.914 0.081 0.000 2.392 87 V HA -0.305 3.682 4.120 -0.222 0.000 0.249 87 V C 2.152 178.291 176.094 0.075 0.000 1.059 87 V CA 2.500 64.846 62.300 0.077 0.000 1.051 87 V CB -0.866 30.998 31.823 0.070 0.000 0.658 87 V HN 0.719 nan 8.190 nan 0.000 0.455 88 Y N -0.045 120.222 120.300 -0.054 0.000 2.114 88 Y HA -0.290 4.127 4.550 -0.222 0.000 0.284 88 Y C 2.380 178.324 175.900 0.072 0.000 1.143 88 Y CA 1.710 59.774 58.100 -0.059 0.000 1.135 88 Y CB -0.633 37.711 38.460 -0.193 0.000 0.980 88 Y HN 0.298 nan 8.280 nan 0.000 0.499 89 Y N -0.899 119.407 120.300 0.011 0.000 2.128 89 Y HA -0.304 4.114 4.550 -0.219 0.000 0.284 89 Y C 2.418 178.261 175.900 -0.094 0.000 1.154 89 Y CA 0.498 58.570 58.100 -0.048 0.000 1.149 89 Y CB -0.277 38.244 38.460 0.103 0.000 0.976 89 Y HN 0.186 nan 8.280 nan 0.000 0.505 90 L N -0.009 121.297 121.223 0.138 0.000 2.013 90 L HA -0.278 3.929 4.340 -0.222 0.000 0.212 90 L C 2.187 179.073 176.870 0.026 0.000 1.073 90 L CA 1.886 56.770 54.840 0.074 0.000 0.753 90 L CB -1.415 40.687 42.059 0.071 0.000 0.890 90 L HN 0.338 nan 8.230 nan 0.000 0.432 91 L N -1.257 119.955 121.223 -0.019 0.000 2.179 91 L HA -0.127 4.080 4.340 -0.222 0.000 0.208 91 L C 2.487 179.339 176.870 -0.029 0.000 1.096 91 L CA 1.246 56.078 54.840 -0.013 0.000 0.779 91 L CB -0.934 41.108 42.059 -0.029 0.000 0.922 91 L HN 0.381 nan 8.230 nan 0.000 0.443 92 T N -3.760 110.702 114.554 -0.152 0.000 2.777 92 T HA -0.130 4.087 4.350 -0.222 0.000 0.266 92 T C 2.069 176.780 174.700 0.018 0.000 1.040 92 T CA 1.470 63.492 62.100 -0.128 0.000 1.141 92 T CB -0.378 68.350 68.868 -0.234 0.000 0.868 92 T HN 0.142 nan 8.240 nan 0.000 0.444 93 S N 1.883 117.595 115.700 0.020 0.000 2.345 93 S HA 0.143 4.480 4.470 -0.222 0.000 0.220 93 S C 2.689 177.317 174.600 0.047 0.000 1.031 93 S CA 0.954 59.177 58.200 0.039 0.000 0.996 93 S CB -0.944 62.273 63.200 0.028 0.000 0.882 93 S HN 0.732 nan 8.310 nan 0.000 0.445 94 A N 0.513 123.362 122.820 0.049 0.000 1.986 94 A HA -0.144 4.043 4.320 -0.222 0.000 0.220 94 A C 1.877 179.487 177.584 0.045 0.000 1.171 94 A CA 1.489 53.550 52.037 0.040 0.000 0.640 94 A CB -0.792 18.235 19.000 0.045 0.000 0.811 94 A HN 0.494 nan 8.150 nan 0.000 0.451 95 F N 0.426 120.344 119.950 -0.054 0.000 2.098 95 F HA 0.031 4.424 4.527 -0.223 0.000 0.294 95 F C 2.648 178.407 175.800 -0.069 0.000 1.107 95 F CA 1.139 59.101 58.000 -0.063 0.000 1.234 95 F CB -0.552 38.400 39.000 -0.082 0.000 1.002 95 F HN 0.257 nan 8.300 nan 0.000 0.472 96 A N -0.233 122.656 122.820 0.114 0.000 1.927 96 A HA -0.274 3.913 4.320 -0.222 0.000 0.220 96 A C 2.362 179.911 177.584 -0.058 0.000 1.185 96 A CA 2.304 54.364 52.037 0.037 0.000 0.639 96 A CB -1.678 17.348 19.000 0.043 0.000 0.820 96 A HN 0.427 nan 8.150 nan 0.000 0.451 97 V N -0.428 119.442 119.914 -0.073 0.000 2.307 97 V HA -0.189 3.798 4.120 -0.222 0.000 0.245 97 V C 2.375 178.360 176.094 -0.182 0.000 1.045 97 V CA 3.172 65.410 62.300 -0.103 0.000 1.024 97 V CB -1.116 30.664 31.823 -0.071 0.000 0.651 97 V HN 0.611 nan 8.190 nan 0.000 0.449 98 T N 1.371 115.778 114.554 -0.246 0.000 2.803 98 T HA -0.155 4.062 4.350 -0.222 0.000 0.269 98 T C 1.819 176.306 174.700 -0.355 0.000 1.052 98 T CA 1.767 63.673 62.100 -0.323 0.000 1.136 98 T CB -0.441 68.169 68.868 -0.429 0.000 0.864 98 T HN 0.368 nan 8.240 nan 0.000 0.467 99 L N 1.657 122.652 121.223 -0.380 0.000 2.093 99 L HA 0.161 4.368 4.340 -0.222 0.000 0.208 99 L C 2.519 179.298 176.870 -0.152 0.000 1.085 99 L CA 1.703 56.396 54.840 -0.246 0.000 0.755 99 L CB -1.381 40.594 42.059 -0.141 0.000 0.904 99 L HN 0.328 nan 8.230 nan 0.000 0.435 100 G N -0.841 107.869 108.800 -0.151 0.000 2.511 100 G HA2 -0.103 3.724 3.960 -0.222 0.000 0.217 100 G HA3 -0.103 3.724 3.960 -0.222 0.000 0.217 100 G C 1.490 176.255 174.900 -0.226 0.000 1.133 100 G CA 0.391 45.410 45.100 -0.136 0.000 0.792 100 G HN 0.313 nan 8.290 nan 0.000 0.539 101 I N 0.925 121.309 120.570 -0.311 0.000 2.202 101 I HA -0.042 3.995 4.170 -0.222 0.000 0.242 101 I C 2.641 178.524 176.117 -0.391 0.000 1.091 101 I CA 0.905 61.891 61.300 -0.523 0.000 1.368 101 I CB -0.823 36.917 38.000 -0.435 0.000 1.058 101 I HN 0.129 nan 8.210 nan 0.000 0.410 102 I N -0.103 120.331 120.570 -0.226 0.000 2.546 102 I HA -0.241 3.796 4.170 -0.222 0.000 0.255 102 I C 2.357 178.451 176.117 -0.038 0.000 1.163 102 I CA 0.758 61.985 61.300 -0.122 0.000 1.457 102 I CB -0.081 37.852 38.000 -0.112 0.000 1.092 102 I HN 0.127 nan 8.210 nan 0.000 0.434 103 M N -0.393 119.196 119.600 -0.019 0.000 2.419 103 M HA 0.011 4.358 4.480 -0.222 0.000 0.264 103 M C 2.121 178.539 176.300 0.195 0.000 1.082 103 M CA 1.060 56.435 55.300 0.126 0.000 1.119 103 M CB -1.007 31.643 32.600 0.085 0.000 1.398 103 M HN 0.243 nan 8.290 nan 0.000 0.453 104 A N -0.951 121.900 122.820 0.051 0.000 2.303 104 A HA 0.122 4.309 4.320 -0.222 0.000 0.217 104 A C 2.061 179.789 177.584 0.241 0.000 1.205 104 A CA 0.021 52.149 52.037 0.152 0.000 0.875 104 A CB -0.017 19.037 19.000 0.090 0.000 0.910 104 A HN 0.270 nan 8.150 nan 0.000 0.501 105 R N -0.486 120.086 120.500 0.119 0.000 2.173 105 R HA 0.184 4.391 4.340 -0.222 0.000 0.208 105 R C 1.508 177.871 176.300 0.104 0.000 1.035 105 R CA 0.250 56.448 56.100 0.162 0.000 1.004 105 R CB -0.306 30.049 30.300 0.093 0.000 0.917 105 R HN 0.388 nan 8.270 nan 0.000 0.462 106 L N 0.176 121.448 121.223 0.082 0.000 2.004 106 L HA 0.070 4.277 4.340 -0.222 0.000 0.205 106 L C 0.520 177.346 176.870 -0.073 0.000 1.089 106 L CA 1.146 55.975 54.840 -0.018 0.000 0.756 106 L CB -0.565 41.472 42.059 -0.037 0.000 0.900 106 L HN -0.046 nan 8.230 nan 0.000 0.440 107 F N 0.626 120.606 119.950 0.051 0.000 2.484 107 F HA 0.082 4.481 4.527 -0.213 0.000 0.360 107 F C 0.653 176.506 175.800 0.090 0.000 1.101 107 F CA -0.049 57.990 58.000 0.064 0.000 1.251 107 F CB -0.003 39.037 39.000 0.067 0.000 1.132 107 F HN 0.080 nan 8.300 nan 0.000 0.570 108 N N 4.089 122.932 118.700 0.239 0.000 2.707 108 N HA 0.347 4.954 4.740 -0.222 0.000 0.235 108 N C -2.752 172.870 175.510 0.186 0.000 1.028 108 N CA -1.987 51.176 53.050 0.188 0.000 0.906 108 N CB 0.714 39.267 38.487 0.111 0.000 1.131 108 N HN 0.073 nan 8.380 nan 0.000 0.509 109 P HA 0.366 nan 4.420 nan 0.000 0.234 109 P C -0.554 176.854 177.300 0.180 0.000 1.799 109 P CA -0.490 62.772 63.100 0.271 0.000 1.118 109 P CB 0.452 32.372 31.700 0.367 0.000 1.827 110 G N 1.106 109.943 108.800 0.061 0.000 2.936 110 G HA2 0.336 4.163 3.960 -0.222 0.000 0.227 110 G HA3 0.336 4.163 3.960 -0.222 0.000 0.227 110 G C 0.022 174.892 174.900 -0.050 0.000 3.708 110 G CA 0.133 45.182 45.100 -0.085 0.000 0.519 110 G HN 0.399 nan 8.290 nan 0.000 0.369 111 A N 0.774 123.584 122.820 -0.017 0.000 2.080 111 A HA 0.803 4.990 4.320 -0.222 0.000 0.211 111 A C 1.741 179.310 177.584 -0.024 0.000 1.708 111 A CA 1.061 53.089 52.037 -0.016 0.000 0.825 111 A CB -0.590 18.414 19.000 0.008 0.000 1.261 111 A HN 2.010 nan 8.150 nan 0.000 0.573 112 G N 0.781 109.578 108.800 -0.006 0.000 2.150 112 G HA2 0.338 4.165 3.960 -0.222 0.000 0.250 112 G HA3 0.338 4.165 3.960 -0.222 0.000 0.250 112 G C -0.041 174.844 174.900 -0.025 0.000 1.179 112 G CA 0.001 45.098 45.100 -0.005 0.000 0.934 112 G HN 0.417 nan 8.290 nan 0.000 0.453 113 I N 1.815 122.369 120.570 -0.026 0.000 2.598 113 I HA 0.094 4.131 4.170 -0.222 0.000 0.284 113 I C 1.608 177.708 176.117 -0.027 0.000 1.140 113 I CA -0.070 61.208 61.300 -0.037 0.000 1.420 113 I CB 0.004 37.986 38.000 -0.029 0.000 1.387 113 I HN 0.780 nan 8.210 nan 0.000 0.553 114 H N 7.111 126.156 119.070 -0.041 0.000 3.426 114 H HA 0.108 4.531 4.556 -0.222 0.000 0.218 114 H C 0.733 176.062 175.328 0.001 0.000 0.938 114 H CA 0.080 56.117 56.048 -0.017 0.000 1.380 114 H CB -0.561 29.184 29.762 -0.028 0.000 1.571 114 H HN 0.626 nan 8.280 nan 0.000 0.524 115 L N 2.458 123.688 121.223 0.012 0.000 1.913 115 L HA 0.067 4.274 4.340 -0.222 0.000 0.217 115 L C 2.306 179.183 176.870 0.012 0.000 1.086 115 L CA 1.298 56.145 54.840 0.010 0.000 0.772 115 L CB -0.678 41.389 42.059 0.014 0.000 0.887 115 L HN 0.805 nan 8.230 nan 0.000 0.432 116 A N 0.053 122.884 122.820 0.018 0.000 2.462 116 A HA 0.446 4.633 4.320 -0.222 0.000 0.243 116 A C -0.392 177.204 177.584 0.021 0.000 1.076 116 A CA -0.152 51.895 52.037 0.018 0.000 0.773 116 A CB 0.074 19.086 19.000 0.021 0.000 1.010 116 A HN 0.095 nan 8.150 nan 0.000 0.493 117 V N 1.072 120.995 119.914 0.016 0.000 2.628 117 V HA 0.797 4.784 4.120 -0.222 0.000 0.306 117 V C 0.609 176.714 176.094 0.018 0.000 1.045 117 V CA 0.430 62.741 62.300 0.018 0.000 0.905 117 V CB 1.297 33.126 31.823 0.010 0.000 0.997 117 V HN 2.009 nan 8.190 nan 0.000 0.436 118 G N 2.470 111.284 108.800 0.022 0.000 2.599 118 G HA2 0.451 4.278 3.960 -0.222 0.000 0.440 118 G HA3 0.451 4.278 3.960 -0.222 0.000 0.440 118 G C -0.052 174.864 174.900 0.027 0.000 1.018 118 G CA -0.172 44.941 45.100 0.021 0.000 1.311 118 G HN 1.736 nan 8.290 nan 0.000 0.604 119 G N 1.377 110.198 108.800 0.034 0.000 3.876 119 G HA2 0.631 4.458 3.960 -0.222 0.000 0.249 119 G HA3 0.631 4.458 3.960 -0.222 0.000 0.249 119 G C -0.317 174.614 174.900 0.052 0.000 3.894 119 G CA 0.552 45.676 45.100 0.039 0.000 0.527 119 G HN 1.161 nan 8.290 nan 0.000 0.244 120 Q N -0.182 119.644 119.800 0.043 0.000 2.486 120 Q HA 0.784 4.991 4.340 -0.222 0.000 0.274 120 Q C -1.127 174.897 176.000 0.039 0.000 1.076 120 Q CA -0.881 54.949 55.803 0.045 0.000 0.872 120 Q CB 1.718 30.473 28.738 0.027 0.000 1.383 120 Q HN 0.233 nan 8.270 nan 0.000 0.478 121 Q N -0.294 119.520 119.800 0.023 0.000 2.347 121 Q HA 0.660 4.866 4.340 -0.222 0.000 0.271 121 Q C -0.646 175.342 176.000 -0.020 0.000 1.064 121 Q CA -0.289 55.521 55.803 0.012 0.000 0.800 121 Q CB 1.980 30.723 28.738 0.007 0.000 1.304 121 Q HN 0.614 nan 8.270 nan 0.000 0.438 129 P HA 0.130 nan 4.420 nan 0.000 0.247 129 P C 0.849 178.178 177.300 0.048 0.000 1.225 129 P CA -0.135 62.982 63.100 0.029 0.000 0.768 129 P CB 0.185 31.910 31.700 0.042 0.000 1.020 130 L N -2.139 119.111 121.223 0.045 0.000 3.419 130 L HA -0.376 3.831 4.340 -0.222 0.000 0.211 130 L C 1.645 178.545 176.870 0.050 0.000 4.425 130 L CA 2.355 57.221 54.840 0.043 0.000 0.584 130 L CB -1.762 40.316 42.059 0.032 0.000 3.534 130 L HN -0.064 nan 8.230 nan 0.000 0.751 131 V N -0.433 119.512 119.914 0.052 0.000 2.295 131 V HA -0.251 3.736 4.120 -0.222 0.000 0.246 131 V C 2.062 178.186 176.094 0.050 0.000 1.049 131 V CA 2.125 64.449 62.300 0.039 0.000 1.024 131 V CB -0.794 31.050 31.823 0.034 0.000 0.648 131 V HN 0.704 nan 8.190 nan 0.000 0.447 132 H N -0.576 118.488 119.070 -0.009 0.000 2.933 132 H HA 0.175 4.598 4.556 -0.222 0.000 0.306 132 H C 1.137 176.456 175.328 -0.014 0.000 1.142 132 H CA 0.518 56.558 56.048 -0.014 0.000 1.193 132 H CB -0.193 29.562 29.762 -0.012 0.000 1.330 132 H HN 0.433 nan 8.280 nan 0.000 0.585 133 I N -1.504 119.133 120.570 0.111 0.000 4.228 133 I HA -0.108 3.928 4.170 -0.222 0.000 0.298 133 I C 2.005 178.132 176.117 0.018 0.000 1.206 133 I CA 0.035 61.380 61.300 0.075 0.000 1.322 133 I CB 0.368 38.401 38.000 0.056 0.000 1.411 133 I HN 0.122 nan 8.210 nan 0.000 0.454 134 L N 1.110 122.335 121.223 0.004 0.000 2.017 134 L HA -0.195 4.012 4.340 -0.222 0.000 0.208 134 L C 2.508 179.337 176.870 -0.068 0.000 1.073 134 L CA 1.518 56.348 54.840 -0.017 0.000 0.745 134 L CB -0.633 41.423 42.059 -0.005 0.000 0.894 134 L HN 0.274 nan 8.230 nan 0.000 0.432 135 L N -0.026 121.137 121.223 -0.100 0.000 2.263 135 L HA -0.237 3.970 4.340 -0.222 0.000 0.216 135 L C 1.537 178.301 176.870 -0.177 0.000 1.111 135 L CA 1.072 55.814 54.840 -0.163 0.000 0.773 135 L CB -0.696 41.226 42.059 -0.228 0.000 0.906 135 L HN 0.354 nan 8.230 nan 0.000 0.439 136 D N -0.456 119.872 120.400 -0.121 0.000 2.349 136 D HA 0.000 4.507 4.640 -0.222 0.000 0.215 136 D C 2.093 178.340 176.300 -0.088 0.000 1.016 136 D CA 0.483 54.433 54.000 -0.084 0.000 0.870 136 D CB 0.131 40.934 40.800 0.004 0.000 0.917 136 D HN 0.311 nan 8.370 nan 0.000 0.524 137 I N 0.127 120.631 120.570 -0.111 0.000 2.353 137 I HA -0.098 3.939 4.170 -0.222 0.000 0.248 137 I C 0.496 176.435 176.117 -0.297 0.000 1.119 137 I CA 0.491 61.721 61.300 -0.118 0.000 1.417 137 I CB 0.008 37.970 38.000 -0.064 0.000 1.078 137 I HN -0.178 nan 8.210 nan 0.000 0.421 138 V N 4.505 124.133 119.914 -0.476 0.000 2.397 138 V HA 0.109 4.095 4.120 -0.222 0.000 0.262 138 V C -1.798 174.105 176.094 -0.319 0.000 1.047 138 V CA -1.291 60.592 62.300 -0.696 0.000 1.003 138 V CB -0.443 31.009 31.823 -0.618 0.000 1.037 138 V HN 0.112 nan 8.190 nan 0.000 0.480 139 P HA 0.166 nan 4.420 nan 0.000 0.272 139 P C 0.607 177.833 177.300 -0.123 0.000 1.240 139 P CA -0.079 62.945 63.100 -0.126 0.000 0.791 139 P CB 0.686 32.321 31.700 -0.109 0.000 0.978 140 T N -3.430 111.056 114.554 -0.112 0.000 3.001 140 T HA 0.139 4.356 4.350 -0.222 0.000 0.251 140 T C 0.477 175.114 174.700 -0.106 0.000 1.040 140 T CA -0.019 62.026 62.100 -0.092 0.000 0.985 140 T CB -0.208 68.619 68.868 -0.068 0.000 1.011 140 T HN 0.479 nan 8.240 nan 0.000 0.509 141 N N 1.004 119.612 118.700 -0.153 0.000 2.752 141 N HA 0.261 4.868 4.740 -0.222 0.000 0.268 141 N C -3.049 172.267 175.510 -0.323 0.000 1.190 141 N CA -1.493 51.437 53.050 -0.201 0.000 0.897 141 N CB 2.093 40.531 38.487 -0.082 0.000 1.515 141 N HN -0.204 nan 8.380 nan 0.000 0.567 142 P HA 0.119 nan 4.420 nan 0.000 0.223 142 P C 0.875 177.766 177.300 -0.681 0.000 1.151 142 P CA 0.835 63.435 63.100 -0.834 0.000 0.787 142 P CB 0.048 30.787 31.700 -1.602 0.000 0.788 143 F N -0.691 119.085 119.950 -0.290 0.000 2.293 143 F HA 0.065 4.459 4.527 -0.222 0.000 0.297 143 F C 2.546 178.249 175.800 -0.162 0.000 1.089 143 F CA 0.782 58.652 58.000 -0.216 0.000 1.377 143 F CB -1.389 37.517 39.000 -0.156 0.000 1.051 143 F HN -0.071 nan 8.300 nan 0.000 0.511 144 G N 0.519 109.322 108.800 0.006 0.000 2.484 144 G HA2 -0.247 3.580 3.960 -0.222 0.000 0.215 144 G HA3 -0.247 3.580 3.960 -0.222 0.000 0.215 144 G C 1.943 176.810 174.900 -0.054 0.000 1.219 144 G CA 0.981 46.070 45.100 -0.019 0.000 0.791 144 G HN 0.397 nan 8.290 nan 0.000 0.550 145 A N 0.400 123.159 122.820 -0.102 0.000 1.958 145 A HA -0.068 4.119 4.320 -0.222 0.000 0.221 145 A C 2.474 180.011 177.584 -0.079 0.000 1.178 145 A CA 1.647 53.629 52.037 -0.090 0.000 0.642 145 A CB -0.459 18.471 19.000 -0.116 0.000 0.816 145 A HN 0.381 nan 8.150 nan 0.000 0.453 146 L N -1.397 119.757 121.223 -0.115 0.000 2.027 146 L HA -0.164 4.042 4.340 -0.222 0.000 0.206 146 L C 2.994 179.832 176.870 -0.053 0.000 1.074 146 L CA 1.294 56.071 54.840 -0.105 0.000 0.745 146 L CB -0.571 41.392 42.059 -0.159 0.000 0.898 146 L HN 0.464 nan 8.230 nan 0.000 0.433 147 A N -0.400 122.399 122.820 -0.034 0.000 2.167 147 A HA -0.065 4.122 4.320 -0.222 0.000 0.214 147 A C 0.654 178.225 177.584 -0.022 0.000 1.151 147 A CA 0.586 52.609 52.037 -0.022 0.000 0.735 147 A CB -0.543 18.449 19.000 -0.012 0.000 0.802 147 A HN 0.537 nan 8.150 nan 0.000 0.467 148 N N -0.135 118.551 118.700 -0.024 0.000 2.990 148 N HA 0.434 5.041 4.740 -0.222 0.000 0.288 148 N C 0.860 176.360 175.510 -0.017 0.000 1.624 148 N CA 0.112 53.150 53.050 -0.019 0.000 0.961 148 N CB 1.050 39.526 38.487 -0.018 0.000 1.259 148 N HN 0.371 nan 8.380 nan 0.000 0.489 149 G N 1.430 110.221 108.800 -0.016 0.000 2.672 149 G HA2 -0.437 3.390 3.960 -0.222 0.000 0.324 149 G HA3 -0.437 3.390 3.960 -0.222 0.000 0.324 149 G C 0.104 175.002 174.900 -0.004 0.000 1.286 149 G CA 0.521 45.616 45.100 -0.010 0.000 1.004 149 G HN 0.593 nan 8.290 nan 0.000 0.548 150 Q N -2.132 117.669 119.800 0.002 0.000 2.464 150 Q HA -0.167 4.039 4.340 -0.222 0.000 0.286 150 Q C 1.480 177.497 176.000 0.028 0.000 1.343 150 Q CA 0.506 56.314 55.803 0.009 0.000 0.772 150 Q CB -1.661 27.075 28.738 -0.004 0.000 1.160 150 Q HN 0.917 nan 8.270 nan 0.000 0.422 151 V N -0.236 119.699 119.914 0.035 0.000 2.252 151 V HA -0.364 3.623 4.120 -0.222 0.000 0.255 151 V C 1.924 178.066 176.094 0.080 0.000 1.071 151 V CA 2.617 64.951 62.300 0.057 0.000 1.050 151 V CB -0.343 31.503 31.823 0.038 0.000 0.654 151 V HN 0.527 nan 8.190 nan 0.000 0.448 152 L N -0.215 121.046 121.223 0.064 0.000 2.017 152 L HA -0.076 4.131 4.340 -0.222 0.000 0.208 152 L C -0.033 176.917 176.870 0.133 0.000 1.073 152 L CA 2.518 57.408 54.840 0.084 0.000 0.745 152 L CB -1.662 40.432 42.059 0.057 0.000 0.894 152 L HN 0.330 nan 8.230 nan 0.000 0.432 153 P HA -0.088 nan 4.420 nan 0.000 0.217 153 P C 1.715 179.154 177.300 0.231 0.000 1.151 153 P CA 1.256 64.431 63.100 0.125 0.000 0.828 153 P CB -0.077 31.639 31.700 0.026 0.000 0.788 154 T N 0.057 114.715 114.554 0.174 0.000 2.570 154 T HA -0.214 4.002 4.350 -0.222 0.000 0.266 154 T C 1.717 176.626 174.700 0.350 0.000 1.071 154 T CA 1.443 63.686 62.100 0.238 0.000 1.172 154 T CB -1.031 67.935 68.868 0.163 0.000 0.864 154 T HN -0.006 nan 8.240 nan 0.000 0.421 155 I N 0.138 120.870 120.570 0.270 0.000 2.091 155 I HA -0.275 3.762 4.170 -0.222 0.000 0.240 155 I C 2.101 178.390 176.117 0.286 0.000 1.046 155 I CA 2.084 63.535 61.300 0.253 0.000 1.306 155 I CB -0.478 37.636 38.000 0.189 0.000 1.018 155 I HN 0.280 nan 8.210 nan 0.000 0.404 156 F N 1.067 121.124 119.950 0.179 0.000 2.091 156 F HA -0.355 4.039 4.527 -0.222 0.000 0.299 156 F C 2.296 178.202 175.800 0.177 0.000 1.103 156 F CA 2.023 60.120 58.000 0.161 0.000 1.228 156 F CB -0.501 38.579 39.000 0.132 0.000 0.984 156 F HN 0.036 nan 8.300 nan 0.000 0.477 157 F N 0.950 121.107 119.950 0.344 0.000 2.163 157 F HA -0.009 4.385 4.527 -0.222 0.000 0.297 157 F C 2.313 178.170 175.800 0.094 0.000 1.094 157 F CA 1.339 59.460 58.000 0.202 0.000 1.290 157 F CB -1.053 38.081 39.000 0.223 0.000 1.017 157 F HN 0.027 nan 8.300 nan 0.000 0.483 158 A N 1.129 124.096 122.820 0.244 0.000 1.892 158 A HA -0.225 3.961 4.320 -0.222 0.000 0.218 158 A C 2.305 179.770 177.584 -0.197 0.000 1.188 158 A CA 2.239 54.324 52.037 0.079 0.000 0.631 158 A CB -1.370 17.761 19.000 0.218 0.000 0.822 158 A HN 0.539 nan 8.150 nan 0.000 0.447 159 I N -0.411 120.066 120.570 -0.155 0.000 2.069 159 I HA -0.289 3.748 4.170 -0.222 0.000 0.237 159 I C 2.250 178.154 176.117 -0.355 0.000 1.053 159 I CA 1.343 62.503 61.300 -0.233 0.000 1.311 159 I CB -0.311 37.565 38.000 -0.208 0.000 1.030 159 I HN 0.245 nan 8.210 nan 0.000 0.398 160 I N 0.061 120.346 120.570 -0.474 0.000 2.194 160 I HA -0.293 3.744 4.170 -0.222 0.000 0.246 160 I C 2.412 178.245 176.117 -0.472 0.000 1.093 160 I CA 1.584 62.593 61.300 -0.485 0.000 1.355 160 I CB -1.323 36.382 38.000 -0.492 0.000 1.046 160 I HN 0.254 nan 8.210 nan 0.000 0.413 161 L N 1.195 122.036 121.223 -0.638 0.000 1.976 161 L HA -0.058 4.148 4.340 -0.222 0.000 0.209 161 L C 2.518 179.204 176.870 -0.305 0.000 1.071 161 L CA 2.329 56.866 54.840 -0.505 0.000 0.746 161 L CB -1.436 40.279 42.059 -0.573 0.000 0.890 161 L HN 0.263 nan 8.230 nan 0.000 0.432 162 G N -0.400 108.223 108.800 -0.295 0.000 2.507 162 G HA2 -0.309 3.518 3.960 -0.222 0.000 0.221 162 G HA3 -0.309 3.518 3.960 -0.222 0.000 0.221 162 G C 1.654 176.447 174.900 -0.179 0.000 1.119 162 G CA 1.502 46.471 45.100 -0.218 0.000 0.751 162 G HN 0.495 nan 8.290 nan 0.000 0.574 163 I N 0.777 121.213 120.570 -0.224 0.000 2.277 163 I HA -0.027 4.010 4.170 -0.222 0.000 0.243 163 I C 3.226 179.201 176.117 -0.237 0.000 1.094 163 I CA 0.778 61.944 61.300 -0.224 0.000 1.393 163 I CB -0.146 37.672 38.000 -0.303 0.000 1.078 163 I HN 0.231 nan 8.210 nan 0.000 0.417 164 A N 0.943 123.608 122.820 -0.258 0.000 1.978 164 A HA -0.195 3.992 4.320 -0.222 0.000 0.220 164 A C 2.261 179.805 177.584 -0.067 0.000 1.170 164 A CA 1.458 53.380 52.037 -0.192 0.000 0.636 164 A CB -0.814 18.088 19.000 -0.162 0.000 0.810 164 A HN 0.400 nan 8.150 nan 0.000 0.448 165 I N -1.182 119.345 120.570 -0.071 0.000 2.142 165 I HA -0.230 3.807 4.170 -0.222 0.000 0.240 165 I C 2.689 178.819 176.117 0.021 0.000 1.078 165 I CA 1.771 63.055 61.300 -0.025 0.000 1.343 165 I CB -0.859 37.111 38.000 -0.050 0.000 1.046 165 I HN 0.258 nan 8.210 nan 0.000 0.405 166 T N 0.222 114.796 114.554 0.033 0.000 2.597 166 T HA -0.265 3.951 4.350 -0.222 0.000 0.267 166 T C 1.804 176.597 174.700 0.155 0.000 1.053 166 T CA 1.985 64.136 62.100 0.085 0.000 1.165 166 T CB -0.436 68.491 68.868 0.099 0.000 0.863 166 T HN 0.205 nan 8.240 nan 0.000 0.427 167 Y N 0.970 121.237 120.300 -0.054 0.000 2.315 167 Y HA 0.024 4.441 4.550 -0.222 0.000 0.288 167 Y C 2.210 178.091 175.900 -0.033 0.000 1.154 167 Y CA 0.223 58.297 58.100 -0.043 0.000 1.229 167 Y CB -0.633 37.800 38.460 -0.044 0.000 0.980 167 Y HN 0.224 nan 8.280 nan 0.000 0.540 168 L N -1.227 120.076 121.223 0.134 0.000 2.156 168 L HA -0.220 3.987 4.340 -0.222 0.000 0.208 168 L C 2.190 179.082 176.870 0.037 0.000 1.095 168 L CA 1.081 55.962 54.840 0.068 0.000 0.770 168 L CB -0.369 41.716 42.059 0.043 0.000 0.914 168 L HN 0.287 nan 8.230 nan 0.000 0.439 169 M N -0.529 119.088 119.600 0.029 0.000 2.254 169 M HA -0.110 4.237 4.480 -0.222 0.000 0.265 169 M C 0.657 176.952 176.300 -0.008 0.000 1.066 169 M CA 1.148 56.452 55.300 0.007 0.000 1.123 169 M CB -0.273 32.328 32.600 0.003 0.000 1.388 169 M HN 0.209 nan 8.290 nan 0.000 0.425 170 N N 1.344 120.032 118.700 -0.021 0.000 2.410 170 N HA 0.126 4.733 4.740 -0.222 0.000 0.231 170 N C 0.038 175.524 175.510 -0.040 0.000 1.172 170 N CA 0.129 53.151 53.050 -0.047 0.000 0.849 170 N CB -0.462 37.969 38.487 -0.094 0.000 1.116 170 N HN 0.242 nan 8.380 nan 0.000 0.485 171 S N -0.068 115.623 115.700 -0.016 0.000 2.584 171 S HA 0.479 4.815 4.470 -0.222 0.000 0.273 171 S C 1.504 176.097 174.600 -0.011 0.000 1.311 171 S CA -0.041 58.154 58.200 -0.008 0.000 1.034 171 S CB 0.415 63.620 63.200 0.008 0.000 0.939 171 S HN 0.329 nan 8.310 nan 0.000 0.513 172 E N 1.903 122.097 120.200 -0.011 0.000 2.031 172 E HA -0.143 4.074 4.350 -0.222 0.000 0.193 172 E C 0.994 177.591 176.600 -0.004 0.000 0.994 172 E CA 1.329 57.724 56.400 -0.010 0.000 0.800 172 E CB -0.780 28.915 29.700 -0.009 0.000 0.752 172 E HN 0.815 nan 8.360 nan 0.000 0.447 173 N N 1.202 119.902 118.700 0.000 0.000 2.412 173 N HA -0.062 4.545 4.740 -0.222 0.000 0.258 173 N C 0.123 175.635 175.510 0.003 0.000 1.236 173 N CA 0.355 53.407 53.050 0.003 0.000 0.882 173 N CB 0.981 39.472 38.487 0.007 0.000 1.066 173 N HN 0.246 nan 8.380 nan 0.000 0.465 174 E N 2.459 122.661 120.200 0.003 0.000 2.498 174 E HA -0.016 4.201 4.350 -0.222 0.000 0.203 174 E C 0.791 177.394 176.600 0.005 0.000 1.013 174 E CA 0.028 56.429 56.400 0.002 0.000 0.927 174 E CB 0.249 29.949 29.700 -0.000 0.000 1.012 174 E HN 0.706 nan 8.360 nan 0.000 0.482 175 K N 1.287 121.691 120.400 0.007 0.000 2.098 175 K HA -0.022 4.164 4.320 -0.222 0.000 0.203 175 K C 2.194 178.802 176.600 0.013 0.000 1.051 175 K CA 1.027 57.321 56.287 0.010 0.000 0.957 175 K CB -0.091 32.415 32.500 0.011 0.000 0.738 175 K HN -0.002 nan 8.250 nan 0.000 0.447 176 V N 1.541 121.463 119.914 0.014 0.000 2.231 176 V HA -0.323 3.664 4.120 -0.222 0.000 0.248 176 V C 2.628 178.732 176.094 0.015 0.000 1.054 176 V CA 3.515 65.825 62.300 0.017 0.000 1.015 176 V CB -1.658 30.175 31.823 0.018 0.000 0.638 176 V HN 0.476 nan 8.190 nan 0.000 0.444 177 R N 0.100 120.606 120.500 0.011 0.000 2.237 177 R HA 0.050 4.257 4.340 -0.222 0.000 0.219 177 R C 2.429 178.733 176.300 0.007 0.000 1.080 177 R CA 2.595 58.700 56.100 0.008 0.000 0.995 177 R CB -1.611 28.690 30.300 0.002 0.000 0.875 177 R HN 0.953 nan 8.270 nan 0.000 0.462 178 K N 0.769 121.175 120.400 0.009 0.000 1.967 178 K HA -0.105 4.081 4.320 -0.222 0.000 0.212 178 K C 2.580 179.187 176.600 0.013 0.000 1.044 178 K CA 1.928 58.221 56.287 0.009 0.000 0.942 178 K CB -1.270 31.236 32.500 0.009 0.000 0.726 178 K HN 0.694 nan 8.250 nan 0.000 0.440 179 S N 1.198 116.908 115.700 0.016 0.000 2.374 179 S HA -0.086 4.251 4.470 -0.222 0.000 0.227 179 S C 2.521 177.134 174.600 0.023 0.000 1.037 179 S CA 1.451 59.664 58.200 0.021 0.000 1.024 179 S CB -0.753 62.462 63.200 0.025 0.000 0.861 179 S HN 0.847 nan 8.310 nan 0.000 0.456 180 A N 1.944 124.776 122.820 0.020 0.000 1.883 180 A HA -0.047 4.140 4.320 -0.222 0.000 0.217 180 A C 2.378 179.970 177.584 0.012 0.000 1.186 180 A CA 2.373 54.421 52.037 0.018 0.000 0.624 180 A CB -1.612 17.398 19.000 0.017 0.000 0.822 180 A HN 0.722 nan 8.150 nan 0.000 0.444 181 E N -0.765 119.440 120.200 0.009 0.000 2.153 181 E HA -0.119 4.098 4.350 -0.222 0.000 0.194 181 E C 1.966 178.571 176.600 0.008 0.000 0.988 181 E CA 1.887 58.290 56.400 0.005 0.000 0.811 181 E CB -1.649 28.052 29.700 0.002 0.000 0.746 181 E HN 0.686 nan 8.360 nan 0.000 0.466 182 T N 0.799 115.361 114.554 0.014 0.000 2.580 182 T HA -0.179 4.038 4.350 -0.222 0.000 0.265 182 T C 2.073 176.787 174.700 0.024 0.000 1.063 182 T CA 1.671 63.782 62.100 0.019 0.000 1.170 182 T CB -0.571 68.310 68.868 0.022 0.000 0.863 182 T HN 0.369 nan 8.240 nan 0.000 0.418 183 L N 1.157 122.398 121.223 0.029 0.000 1.971 183 L HA -0.077 4.130 4.340 -0.222 0.000 0.215 183 L C 2.344 179.230 176.870 0.026 0.000 1.072 183 L CA 1.714 56.578 54.840 0.039 0.000 0.758 183 L CB -0.975 41.112 42.059 0.047 0.000 0.889 183 L HN 0.255 nan 8.230 nan 0.000 0.433 184 L N -0.475 120.752 121.223 0.008 0.000 2.189 184 L HA -0.254 3.952 4.340 -0.222 0.000 0.214 184 L C 2.034 178.901 176.870 -0.006 0.000 1.097 184 L CA 1.972 56.805 54.840 -0.012 0.000 0.764 184 L CB -0.787 41.260 42.059 -0.020 0.000 0.900 184 L HN 0.453 nan 8.230 nan 0.000 0.436 185 D N -0.389 120.015 120.400 0.007 0.000 2.085 185 D HA -0.124 4.383 4.640 -0.222 0.000 0.199 185 D C 2.161 178.475 176.300 0.023 0.000 0.981 185 D CA 1.432 55.439 54.000 0.012 0.000 0.834 185 D CB -0.074 40.734 40.800 0.014 0.000 0.992 185 D HN 0.476 nan 8.370 nan 0.000 0.457 186 A N 1.482 124.321 122.820 0.032 0.000 1.903 186 A HA -0.219 3.968 4.320 -0.222 0.000 0.219 186 A C 2.386 180.001 177.584 0.052 0.000 1.191 186 A CA 1.326 53.389 52.037 0.044 0.000 0.638 186 A CB -0.992 18.040 19.000 0.053 0.000 0.823 186 A HN 0.243 nan 8.150 nan 0.000 0.451 187 I N -0.472 120.126 120.570 0.046 0.000 2.151 187 I HA -0.318 3.719 4.170 -0.222 0.000 0.243 187 I C 2.461 178.591 176.117 0.023 0.000 1.080 187 I CA 1.915 63.235 61.300 0.032 0.000 1.339 187 I CB -0.498 37.484 38.000 -0.030 0.000 1.039 187 I HN 0.452 nan 8.210 nan 0.000 0.409 188 N N 1.143 119.853 118.700 0.016 0.000 2.120 188 N HA -0.131 4.476 4.740 -0.222 0.000 0.188 188 N C 1.894 177.439 175.510 0.059 0.000 1.024 188 N CA 1.604 54.674 53.050 0.033 0.000 0.852 188 N CB -0.445 38.053 38.487 0.019 0.000 1.003 188 N HN 0.314 nan 8.380 nan 0.000 0.424 189 G N 0.797 109.628 108.800 0.051 0.000 2.513 189 G HA2 -0.272 3.555 3.960 -0.222 0.000 0.219 189 G HA3 -0.272 3.555 3.960 -0.222 0.000 0.219 189 G C 1.407 176.349 174.900 0.071 0.000 1.160 189 G CA 1.162 46.295 45.100 0.056 0.000 0.767 189 G HN 0.341 nan 8.290 nan 0.000 0.571 190 L N 1.394 122.661 121.223 0.073 0.000 1.973 190 L HA 0.183 4.390 4.340 -0.222 0.000 0.208 190 L C 3.221 180.143 176.870 0.085 0.000 1.073 190 L CA 2.278 57.164 54.840 0.077 0.000 0.746 190 L CB -1.214 40.901 42.059 0.093 0.000 0.891 190 L HN 0.276 nan 8.230 nan 0.000 0.433 191 A N -0.939 121.940 122.820 0.099 0.000 1.903 191 A HA -0.303 3.884 4.320 -0.222 0.000 0.219 191 A C 2.210 179.958 177.584 0.273 0.000 1.191 191 A CA 2.070 54.189 52.037 0.136 0.000 0.638 191 A CB -0.806 18.302 19.000 0.180 0.000 0.823 191 A HN 0.538 nan 8.150 nan 0.000 0.451 192 E N -0.237 120.120 120.200 0.262 0.000 2.023 192 E HA -0.114 4.103 4.350 -0.222 0.000 0.196 192 E C 2.294 179.033 176.600 0.232 0.000 1.003 192 E CA 1.663 58.231 56.400 0.281 0.000 0.809 192 E CB -0.666 29.117 29.700 0.139 0.000 0.755 192 E HN 0.522 nan 8.360 nan 0.000 0.449 193 A N 0.182 123.080 122.820 0.129 0.000 1.948 193 A HA -0.252 3.935 4.320 -0.222 0.000 0.220 193 A C 2.073 179.696 177.584 0.064 0.000 1.177 193 A CA 2.248 54.336 52.037 0.085 0.000 0.636 193 A CB -0.527 18.508 19.000 0.058 0.000 0.815 193 A HN 0.213 nan 8.150 nan 0.000 0.449 194 M N -1.489 118.121 119.600 0.018 0.000 2.080 194 M HA -0.122 4.225 4.480 -0.222 0.000 0.260 194 M C 2.040 178.291 176.300 -0.083 0.000 1.068 194 M CA 1.177 56.429 55.300 -0.081 0.000 1.109 194 M CB -1.802 30.672 32.600 -0.210 0.000 1.342 194 M HN 0.569 nan 8.290 nan 0.000 0.405 195 Y N 0.664 120.987 120.300 0.039 0.000 2.207 195 Y HA -0.269 4.148 4.550 -0.222 0.000 0.287 195 Y C 2.725 178.639 175.900 0.023 0.000 1.156 195 Y CA 2.231 60.349 58.100 0.031 0.000 1.182 195 Y CB -0.965 37.517 38.460 0.036 0.000 0.979 195 Y HN 0.405 nan 8.280 nan 0.000 0.521 196 K N 1.015 121.525 120.400 0.183 0.000 2.057 196 K HA -0.141 4.046 4.320 -0.222 0.000 0.207 196 K C 1.648 178.293 176.600 0.075 0.000 1.049 196 K CA 2.051 58.402 56.287 0.107 0.000 0.931 196 K CB -1.436 31.114 32.500 0.082 0.000 0.714 196 K HN 0.536 nan 8.250 nan 0.000 0.440 197 I N 0.494 121.098 120.570 0.056 0.000 2.286 197 I HA -0.108 3.929 4.170 -0.222 0.000 0.245 197 I C 2.493 178.634 176.117 0.040 0.000 1.104 197 I CA 1.010 62.331 61.300 0.035 0.000 1.397 197 I CB -0.372 37.636 38.000 0.013 0.000 1.072 197 I HN 0.183 nan 8.210 nan 0.000 0.417 198 V N 1.905 121.841 119.914 0.036 0.000 2.828 198 V HA -0.228 3.759 4.120 -0.222 0.000 0.260 198 V C 2.115 178.254 176.094 0.074 0.000 1.101 198 V CA 2.011 64.337 62.300 0.043 0.000 1.123 198 V CB -0.736 31.101 31.823 0.023 0.000 0.704 198 V HN 0.423 nan 8.190 nan 0.000 0.493 199 N N 1.351 120.096 118.700 0.075 0.000 2.106 199 N HA -0.056 4.551 4.740 -0.222 0.000 0.188 199 N C 1.851 177.402 175.510 0.070 0.000 1.029 199 N CA 1.787 54.877 53.050 0.068 0.000 0.848 199 N CB -0.852 37.670 38.487 0.058 0.000 1.007 199 N HN 0.612 nan 8.380 nan 0.000 0.423 200 G N 1.482 110.321 108.800 0.065 0.000 2.433 200 G HA2 -0.180 3.647 3.960 -0.222 0.000 0.216 200 G HA3 -0.180 3.647 3.960 -0.222 0.000 0.216 200 G C 1.750 176.710 174.900 0.101 0.000 1.186 200 G CA 1.407 46.547 45.100 0.067 0.000 0.779 200 G HN 0.342 nan 8.290 nan 0.000 0.543 201 V N 0.574 120.554 119.914 0.111 0.000 2.828 201 V HA -0.054 3.933 4.120 -0.222 0.000 0.260 201 V C 2.555 178.829 176.094 0.300 0.000 1.101 201 V CA 2.445 64.853 62.300 0.181 0.000 1.123 201 V CB -0.360 31.533 31.823 0.117 0.000 0.704 201 V HN 0.261 nan 8.190 nan 0.000 0.493 202 M N -1.332 118.395 119.600 0.212 0.000 2.419 202 M HA -0.025 4.322 4.480 -0.222 0.000 0.264 202 M C 2.111 178.489 176.300 0.129 0.000 1.082 202 M CA 0.966 56.386 55.300 0.200 0.000 1.119 202 M CB -0.288 32.387 32.600 0.125 0.000 1.398 202 M HN 0.578 nan 8.290 nan 0.000 0.453 203 Q N -1.047 118.829 119.800 0.126 0.000 2.226 203 Q HA -0.143 4.064 4.340 -0.222 0.000 0.204 203 Q C 1.719 177.780 176.000 0.102 0.000 0.975 203 Q CA 1.367 57.223 55.803 0.088 0.000 0.866 203 Q CB -0.529 28.261 28.738 0.087 0.000 0.915 203 Q HN 0.544 nan 8.270 nan 0.000 0.440 204 Y N -0.144 120.164 120.300 0.013 0.000 2.395 204 Y HA 0.076 4.493 4.550 -0.223 0.000 0.293 204 Y C 1.878 177.643 175.900 -0.224 0.000 1.123 204 Y CA 0.555 58.637 58.100 -0.029 0.000 1.227 204 Y CB -0.456 38.073 38.460 0.115 0.000 1.012 204 Y HN 0.101 nan 8.280 nan 0.000 0.552 205 A N 1.546 124.182 122.820 -0.305 0.000 1.954 205 A HA -0.265 3.921 4.320 -0.222 0.000 0.222 205 A C -0.005 177.246 177.584 -0.555 0.000 1.199 205 A CA 2.273 53.877 52.037 -0.722 0.000 0.657 205 A CB -2.079 16.748 19.000 -0.288 0.000 0.823 205 A HN 0.444 nan 8.150 nan 0.000 0.463 206 P HA -0.131 nan 4.420 nan 0.000 0.216 206 P C 1.351 178.486 177.300 -0.275 0.000 1.153 206 P CA 1.259 64.209 63.100 -0.251 0.000 0.848 206 P CB -0.171 31.413 31.700 -0.192 0.000 0.787 207 I N 0.426 120.738 120.570 -0.430 0.000 2.133 207 I HA -0.099 3.938 4.170 -0.222 0.000 0.238 207 I C 2.887 178.757 176.117 -0.412 0.000 1.074 207 I CA 1.934 62.969 61.300 -0.442 0.000 1.342 207 I CB -1.797 35.752 38.000 -0.752 0.000 1.053 207 I HN -0.049 nan 8.210 nan 0.000 0.404 208 G N 0.650 108.979 108.800 -0.785 0.000 2.649 208 G HA2 -0.293 3.534 3.960 -0.222 0.000 0.220 208 G HA3 -0.293 3.534 3.960 -0.222 0.000 0.220 208 G C 1.756 176.479 174.900 -0.296 0.000 1.189 208 G CA 1.741 46.514 45.100 -0.544 0.000 0.777 208 G HN 0.285 nan 8.290 nan 0.000 0.602 209 V N 0.466 120.162 119.914 -0.364 0.000 2.270 209 V HA -0.106 3.881 4.120 -0.222 0.000 0.245 209 V C 2.320 178.425 176.094 0.018 0.000 1.043 209 V CA 2.000 64.235 62.300 -0.108 0.000 1.014 209 V CB -0.713 31.056 31.823 -0.090 0.000 0.645 209 V HN 0.447 nan 8.190 nan 0.000 0.447 210 F N 1.489 121.366 119.950 -0.122 0.000 2.087 210 F HA -0.311 4.090 4.527 -0.210 0.000 0.299 210 F C 2.232 178.032 175.800 0.000 0.000 1.100 210 F CA 2.085 60.048 58.000 -0.061 0.000 1.226 210 F CB -0.343 38.599 39.000 -0.098 0.000 0.983 210 F HN 0.102 nan 8.300 nan 0.000 0.479 211 A N 0.501 123.248 122.820 -0.122 0.000 1.930 211 A HA -0.070 4.117 4.320 -0.222 0.000 0.217 211 A C 2.271 179.818 177.584 -0.062 0.000 1.175 211 A CA 1.466 53.418 52.037 -0.141 0.000 0.627 211 A CB -1.004 18.063 19.000 0.112 0.000 0.815 211 A HN 0.534 nan 8.150 nan 0.000 0.443 212 L N -0.532 120.697 121.223 0.011 0.000 2.109 212 L HA -0.139 4.068 4.340 -0.222 0.000 0.207 212 L C 2.164 179.072 176.870 0.063 0.000 1.086 212 L CA 1.276 56.160 54.840 0.074 0.000 0.760 212 L CB -0.399 41.733 42.059 0.121 0.000 0.910 212 L HN 0.550 nan 8.230 nan 0.000 0.437 213 I N -2.403 118.178 120.570 0.018 0.000 3.030 213 I HA 0.086 4.122 4.170 -0.222 0.000 0.270 213 I C 2.570 178.663 176.117 -0.040 0.000 1.211 213 I CA 0.863 62.171 61.300 0.014 0.000 1.479 213 I CB -1.016 37.022 38.000 0.064 0.000 1.105 213 I HN -0.052 nan 8.210 nan 0.000 0.447 214 A N 0.939 123.674 122.820 -0.142 0.000 1.892 214 A HA -0.271 3.916 4.320 -0.222 0.000 0.218 214 A C 2.372 179.951 177.584 -0.008 0.000 1.188 214 A CA 2.101 54.025 52.037 -0.189 0.000 0.631 214 A CB -1.214 17.528 19.000 -0.431 0.000 0.822 214 A HN 0.533 nan 8.150 nan 0.000 0.447 215 Y N 0.835 121.075 120.300 -0.100 0.000 2.062 215 Y HA -0.192 4.272 4.550 -0.142 0.000 0.272 215 Y C 2.520 178.407 175.900 -0.021 0.000 1.117 215 Y CA 1.894 59.965 58.100 -0.048 0.000 1.095 215 Y CB -0.926 37.500 38.460 -0.056 0.000 0.985 215 Y HN 0.053 nan 8.280 nan 0.000 0.479 216 V N 0.190 119.962 119.914 -0.237 0.000 2.439 216 V HA -0.382 3.604 4.120 -0.222 0.000 0.253 216 V C 2.369 178.338 176.094 -0.208 0.000 1.074 216 V CA 2.136 64.244 62.300 -0.320 0.000 1.076 216 V CB -0.901 30.826 31.823 -0.161 0.000 0.664 216 V HN 0.405 nan 8.190 nan 0.000 0.461 217 M N 0.627 120.161 119.600 -0.109 0.000 2.064 217 M HA 0.107 4.454 4.480 -0.222 0.000 0.260 217 M C 1.880 178.157 176.300 -0.038 0.000 1.073 217 M CA 1.675 56.942 55.300 -0.055 0.000 1.124 217 M CB -1.091 31.499 32.600 -0.017 0.000 1.326 217 M HN 0.287 nan 8.290 nan 0.000 0.410 218 A N -0.510 122.295 122.820 -0.025 0.000 2.305 218 A HA 0.037 4.224 4.320 -0.222 0.000 0.236 218 A C 1.460 179.044 177.584 0.000 0.000 1.392 218 A CA 0.815 52.874 52.037 0.037 0.000 1.205 218 A CB -0.653 18.404 19.000 0.094 0.000 0.881 218 A HN 0.552 nan 8.150 nan 0.000 0.558 219 E N -1.935 118.214 120.200 -0.085 0.000 3.407 219 E HA -0.010 4.207 4.350 -0.222 0.000 0.276 219 E C 1.164 177.668 176.600 -0.159 0.000 1.206 219 E CA 0.296 56.598 56.400 -0.164 0.000 1.953 219 E CB -0.128 29.250 29.700 -0.537 0.000 2.046 219 E HN 0.653 nan 8.360 nan 0.000 0.950 220 Q N 0.090 119.760 119.800 -0.218 0.000 2.378 220 Q HA 0.206 4.413 4.340 -0.222 0.000 0.216 220 Q C 1.692 177.665 176.000 -0.045 0.000 0.892 220 Q CA 0.615 56.301 55.803 -0.194 0.000 0.931 220 Q CB 0.844 29.453 28.738 -0.216 0.000 1.086 220 Q HN 0.220 nan 8.270 nan 0.000 0.528 221 G N 1.361 110.144 108.800 -0.028 0.000 2.403 221 G HA2 -0.144 3.683 3.960 -0.222 0.000 0.216 221 G HA3 -0.144 3.683 3.960 -0.222 0.000 0.216 221 G C 1.251 176.194 174.900 0.072 0.000 1.154 221 G CA 0.866 45.971 45.100 0.009 0.000 0.784 221 G HN 0.351 nan 8.290 nan 0.000 0.538 222 V N -0.096 119.893 119.914 0.125 0.000 3.299 222 V HA 0.325 4.312 4.120 -0.222 0.000 0.369 222 V C 1.024 177.178 176.094 0.101 0.000 1.245 222 V CA 0.712 63.097 62.300 0.143 0.000 1.459 222 V CB -0.984 30.933 31.823 0.157 0.000 1.203 222 V HN 0.538 nan 8.190 nan 0.000 0.451 223 H N -0.609 118.460 119.070 -0.002 0.000 3.881 223 H HA 0.148 4.643 4.556 -0.102 0.000 0.266 223 H C -0.104 175.213 175.328 -0.018 0.000 1.153 223 H CA 0.343 56.383 56.048 -0.014 0.000 1.181 223 H CB 1.582 31.326 29.762 -0.030 0.000 1.555 223 H HN 0.374 nan 8.280 nan 0.000 0.800 224 V N 3.027 122.993 119.914 0.087 0.000 2.229 224 V HA 0.412 4.399 4.120 -0.222 0.000 0.245 224 V C 0.603 176.708 176.094 0.018 0.000 1.243 224 V CA 0.063 62.380 62.300 0.028 0.000 1.176 224 V CB -0.047 31.772 31.823 -0.007 0.000 1.323 224 V HN 0.236 nan 8.190 nan 0.000 0.499 225 V N 2.504 122.430 119.914 0.020 0.000 3.114 225 V HA 0.993 4.979 4.120 -0.222 0.000 0.308 225 V C 0.745 176.855 176.094 0.026 0.000 1.168 225 V CA -0.239 62.071 62.300 0.018 0.000 1.015 225 V CB 1.597 33.426 31.823 0.010 0.000 1.050 225 V HN 0.935 nan 8.190 nan 0.000 0.433 226 G N 1.064 109.882 108.800 0.031 0.000 2.614 226 G HA2 -0.235 3.592 3.960 -0.222 0.000 0.303 226 G HA3 -0.235 3.592 3.960 -0.222 0.000 0.303 226 G C 0.714 175.650 174.900 0.061 0.000 1.270 226 G CA 0.742 45.870 45.100 0.046 0.000 0.988 226 G HN 1.259 nan 8.290 nan 0.000 0.551 227 E N 0.261 120.514 120.200 0.088 0.000 2.333 227 E HA -0.008 4.208 4.350 -0.222 0.000 0.198 227 E C 2.757 179.416 176.600 0.097 0.000 1.007 227 E CA 0.878 57.357 56.400 0.132 0.000 0.845 227 E CB -0.063 29.757 29.700 0.201 0.000 0.766 227 E HN 0.494 nan 8.360 nan 0.000 0.507 228 L N -0.029 121.219 121.223 0.042 0.000 2.095 228 L HA -0.091 4.116 4.340 -0.222 0.000 0.204 228 L C 2.547 179.390 176.870 -0.044 0.000 1.080 228 L CA 0.849 55.665 54.840 -0.040 0.000 0.759 228 L CB -0.464 41.583 42.059 -0.021 0.000 0.914 228 L HN 0.056 nan 8.230 nan 0.000 0.439 229 A N 0.056 122.869 122.820 -0.012 0.000 1.908 229 A HA -0.241 3.946 4.320 -0.222 0.000 0.218 229 A C 2.339 179.904 177.584 -0.031 0.000 1.181 229 A CA 1.677 53.701 52.037 -0.022 0.000 0.627 229 A CB -0.392 18.607 19.000 -0.002 0.000 0.818 229 A HN 0.257 nan 8.150 nan 0.000 0.445 230 K N -0.792 119.615 120.400 0.011 0.000 2.032 230 K HA -0.132 4.055 4.320 -0.222 0.000 0.209 230 K C 1.939 178.505 176.600 -0.057 0.000 1.048 230 K CA 1.603 57.907 56.287 0.028 0.000 0.927 230 K CB -0.538 32.035 32.500 0.122 0.000 0.712 230 K HN 0.292 nan 8.250 nan 0.000 0.441 231 V N 1.221 121.107 119.914 -0.046 0.000 2.490 231 V HA -0.235 3.752 4.120 -0.222 0.000 0.250 231 V C 1.829 177.850 176.094 -0.121 0.000 1.061 231 V CA 2.136 64.378 62.300 -0.097 0.000 1.064 231 V CB -0.347 31.343 31.823 -0.222 0.000 0.670 231 V HN 0.453 nan 8.190 nan 0.000 0.461 232 T N 0.528 115.024 114.554 -0.097 0.000 2.674 232 T HA -0.170 4.047 4.350 -0.222 0.000 0.265 232 T C 2.000 176.677 174.700 -0.038 0.000 1.039 232 T CA 1.692 63.776 62.100 -0.027 0.000 1.150 232 T CB -0.634 68.195 68.868 -0.064 0.000 0.864 232 T HN 0.664 nan 8.240 nan 0.000 0.427 233 A N 2.013 124.723 122.820 -0.184 0.000 1.852 233 A HA -0.051 4.136 4.320 -0.222 0.000 0.217 233 A C 2.700 179.972 177.584 -0.520 0.000 1.215 233 A CA 2.456 54.301 52.037 -0.320 0.000 0.641 233 A CB -1.491 17.264 19.000 -0.409 0.000 0.838 233 A HN 0.559 nan 8.150 nan 0.000 0.450 234 A N -1.252 121.026 122.820 -0.904 0.000 2.093 234 A HA -0.010 4.176 4.320 -0.222 0.000 0.222 234 A C 2.175 179.641 177.584 -0.198 0.000 1.162 234 A CA 2.043 53.679 52.037 -0.668 0.000 0.655 234 A CB -0.796 17.973 19.000 -0.386 0.000 0.805 234 A HN 0.445 nan 8.150 nan 0.000 0.461 235 V N -2.202 117.656 119.914 -0.093 0.000 2.300 235 V HA -0.176 3.811 4.120 -0.222 0.000 0.241 235 V C 2.226 178.322 176.094 0.005 0.000 1.034 235 V CA 1.681 63.979 62.300 -0.004 0.000 1.021 235 V CB -0.979 30.885 31.823 0.068 0.000 0.662 235 V HN 0.610 nan 8.190 nan 0.000 0.458 236 Y N -0.229 120.037 120.300 -0.057 0.000 2.181 236 Y HA -0.202 4.207 4.550 -0.234 0.000 0.288 236 Y C 2.558 178.451 175.900 -0.011 0.000 1.146 236 Y CA 1.837 59.928 58.100 -0.014 0.000 1.164 236 Y CB -0.651 37.806 38.460 -0.005 0.000 0.982 236 Y HN 0.030 nan 8.280 nan 0.000 0.515 237 V N -0.257 119.727 119.914 0.116 0.000 2.332 237 V HA -0.275 3.712 4.120 -0.222 0.000 0.248 237 V C 2.327 178.459 176.094 0.064 0.000 1.055 237 V CA 2.389 64.746 62.300 0.095 0.000 1.038 237 V CB -1.101 30.808 31.823 0.144 0.000 0.651 237 V HN 0.542 nan 8.190 nan 0.000 0.450 238 G N -0.621 108.200 108.800 0.035 0.000 2.442 238 G HA2 -0.228 3.599 3.960 -0.222 0.000 0.219 238 G HA3 -0.228 3.599 3.960 -0.222 0.000 0.219 238 G C 1.527 176.420 174.900 -0.012 0.000 1.141 238 G CA 1.231 46.338 45.100 0.011 0.000 0.763 238 G HN 0.544 nan 8.290 nan 0.000 0.554 239 L N 0.131 121.334 121.223 -0.034 0.000 2.072 239 L HA -0.035 4.172 4.340 -0.222 0.000 0.205 239 L C 3.167 180.019 176.870 -0.030 0.000 1.079 239 L CA 1.338 56.146 54.840 -0.054 0.000 0.752 239 L CB -0.805 41.170 42.059 -0.139 0.000 0.906 239 L HN 0.133 nan 8.230 nan 0.000 0.436 240 T N 0.379 114.929 114.554 -0.007 0.000 2.652 240 T HA -0.179 4.038 4.350 -0.222 0.000 0.267 240 T C 1.697 176.363 174.700 -0.056 0.000 1.039 240 T CA 1.353 63.441 62.100 -0.020 0.000 1.153 240 T CB -0.239 68.639 68.868 0.015 0.000 0.863 240 T HN 0.042 nan 8.240 nan 0.000 0.428 241 L N 1.329 122.537 121.223 -0.025 0.000 2.633 241 L HA 0.037 4.244 4.340 -0.222 0.000 0.235 241 L C 2.312 179.149 176.870 -0.054 0.000 1.163 241 L CA 1.097 55.921 54.840 -0.028 0.000 0.859 241 L CB -0.720 41.350 42.059 0.019 0.000 0.973 241 L HN 0.245 nan 8.230 nan 0.000 0.451 242 Q N -0.287 119.458 119.800 -0.093 0.000 2.123 242 Q HA -0.060 4.147 4.340 -0.222 0.000 0.196 242 Q C 2.108 177.871 176.000 -0.395 0.000 0.958 242 Q CA 1.312 56.994 55.803 -0.201 0.000 0.841 242 Q CB 0.015 28.640 28.738 -0.189 0.000 0.915 242 Q HN 0.476 nan 8.270 nan 0.000 0.455 243 I N 0.238 120.670 120.570 -0.229 0.000 2.045 243 I HA -0.322 3.715 4.170 -0.222 0.000 0.233 243 I C 2.161 178.146 176.117 -0.220 0.000 1.048 243 I CA 1.340 62.563 61.300 -0.128 0.000 1.313 243 I CB -0.535 37.399 38.000 -0.110 0.000 1.043 243 I HN 0.239 nan 8.210 nan 0.000 0.393 244 L N 0.060 121.095 121.223 -0.313 0.000 1.971 244 L HA -0.271 3.936 4.340 -0.222 0.000 0.215 244 L C 2.535 179.365 176.870 -0.067 0.000 1.072 244 L CA 1.314 56.002 54.840 -0.253 0.000 0.758 244 L CB -0.812 41.132 42.059 -0.192 0.000 0.889 244 L HN 0.380 nan 8.230 nan 0.000 0.433 245 L N -0.659 120.519 121.223 -0.076 0.000 2.376 245 L HA -0.082 4.125 4.340 -0.222 0.000 0.219 245 L C 1.907 178.696 176.870 -0.134 0.000 1.133 245 L CA 1.237 56.046 54.840 -0.052 0.000 0.816 245 L CB -0.038 42.025 42.059 0.006 0.000 0.933 245 L HN 0.176 nan 8.230 nan 0.000 0.449 246 V N -3.297 116.488 119.914 -0.216 0.000 3.058 246 V HA -0.067 3.920 4.120 -0.222 0.000 0.233 246 V C 1.900 177.929 176.094 -0.108 0.000 1.255 246 V CA 0.017 62.133 62.300 -0.307 0.000 1.267 246 V CB -0.416 31.086 31.823 -0.536 0.000 1.049 246 V HN 0.120 nan 8.190 nan 0.000 0.486 247 Y N -0.130 120.169 120.300 -0.002 0.000 2.109 247 Y HA -0.127 4.289 4.550 -0.224 0.000 0.281 247 Y C 2.511 178.473 175.900 0.104 0.000 1.113 247 Y CA 1.902 60.018 58.100 0.026 0.000 1.098 247 Y CB -0.461 38.025 38.460 0.043 0.000 0.996 247 Y HN 0.066 nan 8.280 nan 0.000 0.485 248 F N -0.208 119.784 119.950 0.070 0.000 2.063 248 F HA -0.364 4.031 4.527 -0.220 0.000 0.298 248 F C 2.378 178.174 175.800 -0.007 0.000 1.105 248 F CA 1.125 59.129 58.000 0.007 0.000 1.215 248 F CB -0.664 38.351 39.000 0.025 0.000 0.972 248 F HN -0.101 nan 8.300 nan 0.000 0.483 249 V N -0.164 119.867 119.914 0.195 0.000 2.255 249 V HA -0.316 3.671 4.120 -0.222 0.000 0.247 249 V C 2.112 178.249 176.094 0.073 0.000 1.051 249 V CA 1.690 64.044 62.300 0.091 0.000 1.018 249 V CB -0.583 31.261 31.823 0.035 0.000 0.641 249 V HN 0.226 nan 8.190 nan 0.000 0.445 250 L N -0.993 120.272 121.223 0.070 0.000 2.275 250 L HA -0.078 4.129 4.340 -0.222 0.000 0.215 250 L C 2.029 178.936 176.870 0.062 0.000 1.119 250 L CA 1.571 56.458 54.840 0.077 0.000 0.790 250 L CB -0.476 41.625 42.059 0.071 0.000 0.919 250 L HN 0.233 nan 8.230 nan 0.000 0.443 251 L N -1.421 119.804 121.223 0.004 0.000 2.007 251 L HA -0.208 3.999 4.340 -0.222 0.000 0.205 251 L C 2.531 179.399 176.870 -0.002 0.000 1.073 251 L CA 1.044 55.843 54.840 -0.069 0.000 0.744 251 L CB -0.482 41.444 42.059 -0.222 0.000 0.898 251 L HN 0.126 nan 8.230 nan 0.000 0.435 252 K N 0.876 121.268 120.400 -0.012 0.000 2.000 252 K HA -0.271 3.916 4.320 -0.222 0.000 0.218 252 K C 2.011 178.629 176.600 0.031 0.000 1.053 252 K CA 2.001 58.284 56.287 -0.008 0.000 0.946 252 K CB -0.589 31.909 32.500 -0.003 0.000 0.723 252 K HN 0.278 nan 8.250 nan 0.000 0.446 253 I N -0.625 119.985 120.570 0.067 0.000 2.248 253 I HA -0.302 3.735 4.170 -0.222 0.000 0.248 253 I C 1.136 177.285 176.117 0.052 0.000 1.107 253 I CA 1.727 63.066 61.300 0.065 0.000 1.373 253 I CB -0.063 37.997 38.000 0.100 0.000 1.055 253 I HN 0.284 nan 8.210 nan 0.000 0.418 254 Y N 1.579 121.864 120.300 -0.025 0.000 2.490 254 Y HA 0.223 4.640 4.550 -0.221 0.000 0.281 254 Y C 1.780 177.662 175.900 -0.030 0.000 1.174 254 Y CA 0.674 58.759 58.100 -0.025 0.000 1.295 254 Y CB 0.168 38.612 38.460 -0.026 0.000 1.062 254 Y HN 0.464 nan 8.280 nan 0.000 0.522 255 G N 0.636 109.471 108.800 0.059 0.000 2.175 255 G HA2 -0.316 3.511 3.960 -0.222 0.000 0.244 255 G HA3 -0.316 3.511 3.960 -0.222 0.000 0.244 255 G C 0.234 175.139 174.900 0.008 0.000 0.982 255 G CA 0.124 45.230 45.100 0.010 0.000 0.641 255 G HN 0.330 nan 8.290 nan 0.000 0.527 256 I N 0.989 121.572 120.570 0.021 0.000 2.519 256 I HA 0.636 4.673 4.170 -0.222 0.000 0.287 256 I C 0.071 176.162 176.117 -0.044 0.000 1.047 256 I CA -0.980 60.318 61.300 -0.003 0.000 1.381 256 I CB 1.080 39.090 38.000 0.018 0.000 1.417 256 I HN 0.069 nan 8.210 nan 0.000 0.540 257 D N 8.439 128.809 120.400 -0.050 0.000 2.358 257 D HA 0.237 4.744 4.640 -0.222 0.000 0.258 257 D C -1.850 174.380 176.300 -0.117 0.000 1.223 257 D CA -1.746 52.203 54.000 -0.085 0.000 0.886 257 D CB 1.312 42.072 40.800 -0.067 0.000 1.120 257 D HN 0.350 nan 8.370 nan 0.000 0.482 258 P HA -0.146 nan 4.420 nan 0.000 0.215 258 P C 1.198 178.309 177.300 -0.315 0.000 1.157 258 P CA 1.206 64.037 63.100 -0.449 0.000 0.874 258 P CB 0.101 31.224 31.700 -0.962 0.000 0.790 259 I N -1.868 118.528 120.570 -0.290 0.000 2.830 259 I HA -0.125 3.912 4.170 -0.222 0.000 0.263 259 I C 2.534 178.646 176.117 -0.009 0.000 1.230 259 I CA 1.612 62.834 61.300 -0.130 0.000 1.480 259 I CB -1.136 36.804 38.000 -0.100 0.000 1.095 259 I HN -0.070 nan 8.210 nan 0.000 0.455 260 S N 0.851 116.538 115.700 -0.020 0.000 2.406 260 S HA -0.073 4.263 4.470 -0.222 0.000 0.224 260 S C 1.940 176.519 174.600 -0.035 0.000 1.030 260 S CA 0.460 58.648 58.200 -0.020 0.000 0.958 260 S CB -0.538 62.605 63.200 -0.094 0.000 0.811 260 S HN 0.358 nan 8.310 nan 0.000 0.489 261 F N 2.138 121.996 119.950 -0.154 0.000 2.069 261 F HA -0.152 4.241 4.527 -0.223 0.000 0.298 261 F C 1.896 177.705 175.800 0.015 0.000 1.113 261 F CA 1.395 59.333 58.000 -0.103 0.000 1.214 261 F CB -0.024 38.924 39.000 -0.087 0.000 0.978 261 F HN 0.163 nan 8.300 nan 0.000 0.474 262 I N 1.425 122.183 120.570 0.314 0.000 2.226 262 I HA -0.271 3.766 4.170 -0.222 0.000 0.245 262 I C 2.745 178.941 176.117 0.132 0.000 1.100 262 I CA 1.894 63.349 61.300 0.259 0.000 1.374 262 I CB -2.116 36.073 38.000 0.315 0.000 1.057 262 I HN 0.254 nan 8.210 nan 0.000 0.413 263 K N 0.057 120.535 120.400 0.131 0.000 2.097 263 K HA -0.190 3.997 4.320 -0.222 0.000 0.206 263 K C 2.011 178.678 176.600 0.112 0.000 1.049 263 K CA 1.606 57.967 56.287 0.122 0.000 0.933 263 K CB -1.394 31.195 32.500 0.148 0.000 0.717 263 K HN 0.549 nan 8.250 nan 0.000 0.442 264 H N -1.027 117.993 119.070 -0.085 0.000 2.343 264 H HA 0.195 4.618 4.556 -0.222 0.000 0.303 264 H C 2.116 177.343 175.328 -0.167 0.000 1.068 264 H CA 0.723 56.691 56.048 -0.133 0.000 1.359 264 H CB 0.278 29.931 29.762 -0.181 0.000 1.402 264 H HN 0.522 nan 8.280 nan 0.000 0.515 265 A N 1.168 123.922 122.820 -0.110 0.000 2.310 265 A HA 0.110 4.297 4.320 -0.222 0.000 0.230 265 A C 2.156 179.718 177.584 -0.037 0.000 1.294 265 A CA 0.698 52.646 52.037 -0.149 0.000 0.898 265 A CB -0.656 18.152 19.000 -0.320 0.000 0.917 265 A HN 0.479 nan 8.150 nan 0.000 0.491 266 K N 0.040 120.436 120.400 -0.007 0.000 2.148 266 K HA -0.125 4.062 4.320 -0.222 0.000 0.204 266 K C 1.364 177.974 176.600 0.015 0.000 1.050 266 K CA 1.751 58.047 56.287 0.016 0.000 0.942 266 K CB -0.637 31.872 32.500 0.015 0.000 0.724 266 K HN 0.520 nan 8.250 nan 0.000 0.446 267 D N 0.017 120.420 120.400 0.006 0.000 2.123 267 D HA 0.076 4.583 4.640 -0.222 0.000 0.200 267 D C 2.233 178.563 176.300 0.049 0.000 0.976 267 D CA 1.469 55.484 54.000 0.027 0.000 0.831 267 D CB -0.174 40.636 40.800 0.016 0.000 0.974 267 D HN 0.448 nan 8.370 nan 0.000 0.469 268 A N 0.356 123.191 122.820 0.026 0.000 1.930 268 A HA -0.106 4.081 4.320 -0.222 0.000 0.217 268 A C 2.122 179.746 177.584 0.066 0.000 1.175 268 A CA 1.075 53.135 52.037 0.039 0.000 0.627 268 A CB -0.559 18.443 19.000 0.004 0.000 0.815 268 A HN 0.135 nan 8.150 nan 0.000 0.443 269 M N -0.654 118.983 119.600 0.061 0.000 2.374 269 M HA -0.013 4.333 4.480 -0.222 0.000 0.264 269 M C 1.724 178.095 176.300 0.119 0.000 1.067 269 M CA 0.775 56.129 55.300 0.090 0.000 1.103 269 M CB -0.092 32.551 32.600 0.072 0.000 1.402 269 M HN 0.308 nan 8.290 nan 0.000 0.444 270 L N -1.033 120.251 121.223 0.103 0.000 2.168 270 L HA -0.054 4.153 4.340 -0.222 0.000 0.203 270 L C 2.263 179.257 176.870 0.206 0.000 1.078 270 L CA 1.394 56.309 54.840 0.125 0.000 0.780 270 L CB -1.161 40.938 42.059 0.067 0.000 0.939 270 L HN 0.253 nan 8.230 nan 0.000 0.451 271 T N 0.713 115.385 114.554 0.196 0.000 2.580 271 T HA -0.224 3.993 4.350 -0.222 0.000 0.265 271 T C 1.983 176.804 174.700 0.202 0.000 1.063 271 T CA 1.752 64.000 62.100 0.247 0.000 1.170 271 T CB -0.322 68.676 68.868 0.215 0.000 0.863 271 T HN 0.414 nan 8.240 nan 0.000 0.418 272 A N 0.975 123.887 122.820 0.153 0.000 1.927 272 A HA -0.154 4.033 4.320 -0.222 0.000 0.220 272 A C 2.053 179.731 177.584 0.156 0.000 1.185 272 A CA 1.966 54.076 52.037 0.123 0.000 0.639 272 A CB -1.161 17.901 19.000 0.103 0.000 0.820 272 A HN 0.478 nan 8.150 nan 0.000 0.451 273 F N 0.390 120.374 119.950 0.056 0.000 2.046 273 F HA -0.174 4.232 4.527 -0.202 0.000 0.297 273 F C 2.366 178.206 175.800 0.066 0.000 1.123 273 F CA 2.251 60.285 58.000 0.056 0.000 1.199 273 F CB -0.363 38.678 39.000 0.068 0.000 0.972 273 F HN 0.035 nan 8.300 nan 0.000 0.474 274 V N -0.693 119.393 119.914 0.286 0.000 2.379 274 V HA -0.246 3.740 4.120 -0.222 0.000 0.245 274 V C 2.194 178.357 176.094 0.114 0.000 1.044 274 V CA 2.293 64.707 62.300 0.189 0.000 1.036 274 V CB -0.869 31.113 31.823 0.265 0.000 0.664 274 V HN 0.422 nan 8.190 nan 0.000 0.453 275 T N -1.157 113.479 114.554 0.138 0.000 2.942 275 T HA -0.051 4.166 4.350 -0.222 0.000 0.265 275 T C 1.426 176.133 174.700 0.012 0.000 1.062 275 T CA 0.870 63.023 62.100 0.087 0.000 1.139 275 T CB -0.127 68.779 68.868 0.063 0.000 0.883 275 T HN 0.412 nan 8.240 nan 0.000 0.468 276 R N 0.133 120.622 120.500 -0.020 0.000 4.010 276 R HA -0.139 4.067 4.340 -0.222 0.000 0.409 276 R C 0.352 176.625 176.300 -0.045 0.000 1.120 276 R CA 0.956 57.018 56.100 -0.064 0.000 1.244 276 R CB -2.056 28.184 30.300 -0.100 0.000 1.799 276 R HN 0.333 nan 8.270 nan 0.000 0.559 277 S N -0.219 115.466 115.700 -0.026 0.000 2.404 277 S HA 0.345 4.682 4.470 -0.222 0.000 0.309 277 S C 1.121 175.708 174.600 -0.021 0.000 1.076 277 S CA 0.020 58.203 58.200 -0.030 0.000 1.095 277 S CB 1.637 64.816 63.200 -0.035 0.000 0.972 277 S HN 0.281 nan 8.310 nan 0.000 0.484 278 S N 3.837 119.524 115.700 -0.022 0.000 2.359 278 S HA -0.112 4.225 4.470 -0.222 0.000 0.223 278 S C 2.135 176.725 174.600 -0.016 0.000 1.039 278 S CA 2.082 60.273 58.200 -0.015 0.000 1.042 278 S CB -0.488 62.697 63.200 -0.024 0.000 0.915 278 S HN 0.773 nan 8.310 nan 0.000 0.439 279 S N -0.322 115.365 115.700 -0.022 0.000 2.423 279 S HA 0.018 4.355 4.470 -0.222 0.000 0.231 279 S C 1.760 176.343 174.600 -0.029 0.000 1.014 279 S CA 1.223 59.411 58.200 -0.021 0.000 0.965 279 S CB -0.567 62.622 63.200 -0.019 0.000 0.785 279 S HN 0.674 nan 8.310 nan 0.000 0.495 280 G N -0.203 108.572 108.800 -0.040 0.000 2.464 280 G HA2 -0.060 3.767 3.960 -0.222 0.000 0.217 280 G HA3 -0.060 3.767 3.960 -0.222 0.000 0.217 280 G C 1.390 176.246 174.900 -0.075 0.000 1.138 280 G CA 1.053 46.114 45.100 -0.066 0.000 0.793 280 G HN 0.503 nan 8.290 nan 0.000 0.539 281 T N 1.376 115.904 114.554 -0.042 0.000 2.857 281 T HA -0.049 4.168 4.350 -0.222 0.000 0.266 281 T C 2.238 176.930 174.700 -0.012 0.000 1.048 281 T CA 0.599 62.687 62.100 -0.019 0.000 1.139 281 T CB -0.186 68.691 68.868 0.015 0.000 0.874 281 T HN 0.071 nan 8.240 nan 0.000 0.455 282 L N 1.778 122.995 121.223 -0.010 0.000 2.143 282 L HA -0.214 3.993 4.340 -0.222 0.000 0.231 282 L C -0.882 175.984 176.870 -0.007 0.000 1.106 282 L CA 2.463 57.302 54.840 -0.001 0.000 0.827 282 L CB -1.464 40.596 42.059 0.002 0.000 0.915 282 L HN 0.217 nan 8.230 nan 0.000 0.448 283 P HA -0.131 nan 4.420 nan 0.000 0.215 283 P C 2.122 179.414 177.300 -0.013 0.000 1.157 283 P CA 1.326 64.395 63.100 -0.052 0.000 0.868 283 P CB -0.018 31.636 31.700 -0.077 0.000 0.788 284 V N -0.362 119.552 119.914 -0.000 0.000 2.490 284 V HA -0.220 3.767 4.120 -0.222 0.000 0.250 284 V C 2.138 178.240 176.094 0.014 0.000 1.061 284 V CA 2.556 64.871 62.300 0.025 0.000 1.064 284 V CB -1.645 30.207 31.823 0.049 0.000 0.670 284 V HN 0.240 nan 8.190 nan 0.000 0.461 285 T N -0.931 113.627 114.554 0.006 0.000 2.821 285 T HA -0.164 4.052 4.350 -0.222 0.000 0.267 285 T C 1.823 176.503 174.700 -0.033 0.000 1.046 285 T CA 1.459 63.553 62.100 -0.010 0.000 1.139 285 T CB -0.241 68.630 68.868 0.005 0.000 0.871 285 T HN 0.315 nan 8.240 nan 0.000 0.454 286 M N 0.323 119.925 119.600 0.004 0.000 2.319 286 M HA 0.068 4.414 4.480 -0.222 0.000 0.265 286 M C 2.493 178.804 176.300 0.018 0.000 1.068 286 M CA 0.935 56.242 55.300 0.013 0.000 1.118 286 M CB -0.098 32.593 32.600 0.151 0.000 1.395 286 M HN 0.017 nan 8.290 nan 0.000 0.435 287 R N -0.114 120.449 120.500 0.105 0.000 2.297 287 R HA 0.030 4.237 4.340 -0.222 0.000 0.197 287 R C 1.404 177.671 176.300 -0.055 0.000 0.943 287 R CA 0.460 56.632 56.100 0.120 0.000 1.038 287 R CB 0.284 30.711 30.300 0.212 0.000 0.957 287 R HN 0.217 nan 8.270 nan 0.000 0.484 288 V N 0.390 120.249 119.914 -0.092 0.000 2.878 288 V HA -0.018 3.969 4.120 -0.222 0.000 0.250 288 V C 2.225 178.204 176.094 -0.192 0.000 1.075 288 V CA 1.391 63.617 62.300 -0.124 0.000 1.096 288 V CB 0.379 32.139 31.823 -0.104 0.000 0.724 288 V HN 0.374 nan 8.190 nan 0.000 0.467 289 A N 0.095 122.729 122.820 -0.311 0.000 1.872 289 A HA -0.205 3.982 4.320 -0.222 0.000 0.214 289 A C 2.268 179.535 177.584 -0.528 0.000 1.187 289 A CA 1.994 53.767 52.037 -0.441 0.000 0.614 289 A CB -0.412 18.195 19.000 -0.656 0.000 0.826 289 A HN 0.488 nan 8.150 nan 0.000 0.442 290 K N 0.257 120.229 120.400 -0.712 0.000 1.987 290 K HA -0.191 3.996 4.320 -0.222 0.000 0.216 290 K C 0.832 177.331 176.600 -0.168 0.000 1.051 290 K CA 1.894 57.953 56.287 -0.379 0.000 0.942 290 K CB -0.252 31.993 32.500 -0.426 0.000 0.722 290 K HN 0.487 nan 8.250 nan 0.000 0.444 291 E N 0.596 120.704 120.200 -0.154 0.000 2.330 291 E HA -0.020 4.197 4.350 -0.222 0.000 0.210 291 E C 0.474 177.059 176.600 -0.025 0.000 1.256 291 E CA 0.022 56.368 56.400 -0.091 0.000 1.346 291 E CB -0.013 29.624 29.700 -0.106 0.000 1.308 291 E HN 0.472 nan 8.360 nan 0.000 0.441 292 M N -3.707 115.909 119.600 0.027 0.000 2.449 292 M HA 0.341 4.688 4.480 -0.222 0.000 0.410 292 M C 0.589 176.922 176.300 0.056 0.000 1.079 292 M CA -0.054 55.337 55.300 0.152 0.000 0.922 292 M CB 0.581 33.292 32.600 0.186 0.000 1.676 292 M HN 0.044 nan 8.290 nan 0.000 0.572 293 G N 2.980 111.800 108.800 0.033 0.000 2.353 293 G HA2 -0.167 3.660 3.960 -0.222 0.000 0.294 293 G HA3 -0.167 3.660 3.960 -0.222 0.000 0.294 293 G C -0.500 174.442 174.900 0.070 0.000 1.077 293 G CA 0.296 45.423 45.100 0.044 0.000 1.098 293 G HN 0.648 nan 8.290 nan 0.000 0.511 294 I N -0.058 120.591 120.570 0.131 0.000 2.863 294 I HA 0.552 4.589 4.170 -0.222 0.000 0.311 294 I C 0.962 177.225 176.117 0.244 0.000 1.026 294 I CA -0.966 60.447 61.300 0.188 0.000 1.077 294 I CB 2.001 40.144 38.000 0.238 0.000 1.262 294 I HN 0.343 nan 8.210 nan 0.000 0.461 295 S N 1.049 116.808 115.700 0.098 0.000 2.537 295 S HA 0.226 4.563 4.470 -0.222 0.000 0.275 295 S C 0.623 175.001 174.600 -0.369 0.000 1.272 295 S CA -0.723 57.441 58.200 -0.059 0.000 1.050 295 S CB 1.448 64.610 63.200 -0.063 0.000 0.961 295 S HN 0.636 nan 8.310 nan 0.000 0.496 296 E N 2.442 122.310 120.200 -0.553 0.000 2.171 296 E HA -0.173 4.044 4.350 -0.222 0.000 0.197 296 E C 2.123 178.452 176.600 -0.452 0.000 0.997 296 E CA 1.148 57.059 56.400 -0.815 0.000 0.810 296 E CB -0.595 28.871 29.700 -0.391 0.000 0.738 296 E HN 0.933 nan 8.360 nan 0.000 0.467 297 G N 1.085 109.727 108.800 -0.264 0.000 2.442 297 G HA2 -0.231 3.596 3.960 -0.222 0.000 0.219 297 G HA3 -0.231 3.596 3.960 -0.222 0.000 0.219 297 G C 1.427 176.256 174.900 -0.119 0.000 1.141 297 G CA 0.673 45.673 45.100 -0.166 0.000 0.763 297 G HN 0.075 nan 8.290 nan 0.000 0.554 298 I N -0.130 120.378 120.570 -0.103 0.000 2.731 298 I HA 0.080 4.117 4.170 -0.222 0.000 0.235 298 I C 2.645 178.820 176.117 0.097 0.000 1.064 298 I CA 0.454 61.767 61.300 0.023 0.000 1.439 298 I CB -1.720 36.310 38.000 0.051 0.000 1.255 298 I HN 0.474 nan 8.210 nan 0.000 0.446 299 Y N 1.642 121.998 120.300 0.092 0.000 2.165 299 Y HA -0.121 4.296 4.550 -0.222 0.000 0.286 299 Y C 2.364 178.341 175.900 0.127 0.000 1.155 299 Y CA 1.528 59.686 58.100 0.097 0.000 1.164 299 Y CB -1.275 37.226 38.460 0.068 0.000 0.978 299 Y HN 0.174 nan 8.280 nan 0.000 0.513 300 S N -0.255 115.440 115.700 -0.008 0.000 2.723 300 S HA 0.044 4.381 4.470 -0.222 0.000 0.231 300 S C 1.218 175.931 174.600 0.188 0.000 0.967 300 S CA 0.935 59.205 58.200 0.116 0.000 0.958 300 S CB -1.129 62.054 63.200 -0.029 0.000 0.778 300 S HN 0.741 nan 8.310 nan 0.000 0.537 301 F N -0.051 119.922 119.950 0.038 0.000 2.570 301 F HA 0.048 4.443 4.527 -0.220 0.000 0.290 301 F C 2.175 178.033 175.800 0.097 0.000 0.910 301 F CA 1.050 59.080 58.000 0.050 0.000 1.119 301 F CB -0.113 38.889 39.000 0.004 0.000 0.922 301 F HN 0.087 nan 8.300 nan 0.000 0.703 302 T N 0.213 114.840 114.554 0.122 0.000 2.904 302 T HA -0.054 4.163 4.350 -0.222 0.000 0.267 302 T C 1.981 176.716 174.700 0.058 0.000 1.059 302 T CA 1.445 63.540 62.100 -0.008 0.000 1.137 302 T CB -0.684 68.262 68.868 0.130 0.000 0.879 302 T HN 0.359 nan 8.240 nan 0.000 0.467 303 L N 1.062 122.351 121.223 0.109 0.000 2.023 303 L HA 0.057 4.264 4.340 -0.222 0.000 0.205 303 L C -0.296 176.607 176.870 0.056 0.000 1.073 303 L CA 1.428 56.338 54.840 0.117 0.000 0.745 303 L CB -1.323 40.831 42.059 0.158 0.000 0.900 303 L HN 0.242 nan 8.230 nan 0.000 0.435 304 P HA -0.170 nan 4.420 nan 0.000 0.215 304 P C 1.809 179.088 177.300 -0.035 0.000 1.157 304 P CA 1.057 64.163 63.100 0.010 0.000 0.859 304 P CB 0.043 31.762 31.700 0.032 0.000 0.786 305 L N -0.005 121.151 121.223 -0.112 0.000 1.971 305 L HA -0.142 4.065 4.340 -0.222 0.000 0.215 305 L C 2.338 179.177 176.870 -0.052 0.000 1.072 305 L CA 2.701 57.471 54.840 -0.116 0.000 0.758 305 L CB -1.532 40.356 42.059 -0.285 0.000 0.889 305 L HN -0.013 nan 8.230 nan 0.000 0.433 306 G N -1.443 107.359 108.800 0.003 0.000 2.448 306 G HA2 -0.206 3.621 3.960 -0.222 0.000 0.219 306 G HA3 -0.206 3.621 3.960 -0.222 0.000 0.219 306 G C 1.523 176.292 174.900 -0.218 0.000 1.127 306 G CA 0.554 45.511 45.100 -0.237 0.000 0.766 306 G HN 0.662 nan 8.290 nan 0.000 0.552 307 A N 0.247 123.018 122.820 -0.082 0.000 2.234 307 A HA 0.127 4.314 4.320 -0.222 0.000 0.216 307 A C 2.246 179.793 177.584 -0.061 0.000 1.167 307 A CA 2.406 54.411 52.037 -0.055 0.000 0.698 307 A CB -0.404 18.586 19.000 -0.017 0.000 0.779 307 A HN 0.662 nan 8.150 nan 0.000 0.475 308 T N -5.834 108.673 114.554 -0.078 0.000 3.131 308 T HA 0.299 4.516 4.350 -0.222 0.000 0.283 308 T C 0.959 175.615 174.700 -0.072 0.000 0.906 308 T CA 0.550 62.615 62.100 -0.057 0.000 0.882 308 T CB -0.156 68.696 68.868 -0.027 0.000 1.208 308 T HN 0.026 nan 8.240 nan 0.000 0.561 309 I N 1.523 122.014 120.570 -0.132 0.000 3.718 309 I HA 0.389 4.425 4.170 -0.222 0.000 0.297 309 I C 0.960 176.925 176.117 -0.253 0.000 1.220 309 I CA 0.106 61.324 61.300 -0.138 0.000 1.381 309 I CB 0.312 38.271 38.000 -0.068 0.000 1.238 309 I HN 0.258 nan 8.210 nan 0.000 0.448 310 N N 1.824 120.234 118.700 -0.482 0.000 3.083 310 N HA 0.177 4.783 4.740 -0.222 0.000 0.260 310 N C -0.591 174.795 175.510 -0.207 0.000 1.163 310 N CA -0.090 52.655 53.050 -0.507 0.000 1.060 310 N CB 0.259 38.110 38.487 -1.059 0.000 1.345 310 N HN 0.036 nan 8.380 nan 0.000 0.515 311 M N 2.314 121.849 119.600 -0.108 0.000 2.365 311 M HA 0.177 4.524 4.480 -0.222 0.000 0.350 311 M C 0.441 176.743 176.300 0.004 0.000 1.274 311 M CA -0.398 54.879 55.300 -0.039 0.000 1.252 311 M CB 0.701 33.285 32.600 -0.027 0.000 1.297 311 M HN 0.199 nan 8.290 nan 0.000 0.438 312 D N 1.770 122.194 120.400 0.041 0.000 2.259 312 D HA 0.095 4.602 4.640 -0.222 0.000 0.216 312 D C 1.773 178.109 176.300 0.059 0.000 0.961 312 D CA 0.927 54.970 54.000 0.071 0.000 0.878 312 D CB 0.117 41.010 40.800 0.155 0.000 1.009 312 D HN 0.741 nan 8.370 nan 0.000 0.490 313 G N -0.164 108.671 108.800 0.057 0.000 2.534 313 G HA2 -0.160 3.666 3.960 -0.222 0.000 0.217 313 G HA3 -0.160 3.666 3.960 -0.222 0.000 0.217 313 G C 1.625 176.546 174.900 0.035 0.000 1.128 313 G CA 0.971 46.089 45.100 0.030 0.000 0.784 313 G HN 0.196 nan 8.290 nan 0.000 0.542 314 T N 1.183 115.763 114.554 0.043 0.000 2.735 314 T HA 0.123 4.340 4.350 -0.222 0.000 0.256 314 T C 2.840 177.627 174.700 0.146 0.000 1.042 314 T CA 1.283 63.443 62.100 0.100 0.000 1.147 314 T CB -0.332 68.570 68.868 0.056 0.000 0.865 314 T HN 0.302 nan 8.240 nan 0.000 0.421 315 A N 0.869 123.736 122.820 0.077 0.000 2.084 315 A HA -0.043 4.144 4.320 -0.222 0.000 0.221 315 A C 2.202 179.804 177.584 0.029 0.000 1.161 315 A CA 1.345 53.412 52.037 0.050 0.000 0.653 315 A CB -0.739 18.278 19.000 0.028 0.000 0.802 315 A HN 0.514 nan 8.150 nan 0.000 0.457 316 L N -1.938 119.309 121.223 0.039 0.000 2.049 316 L HA -0.076 4.131 4.340 -0.222 0.000 0.203 316 L C 2.447 179.330 176.870 0.023 0.000 1.074 316 L CA 2.053 56.897 54.840 0.006 0.000 0.749 316 L CB -0.547 41.513 42.059 0.001 0.000 0.907 316 L HN 0.514 nan 8.230 nan 0.000 0.439 317 Y N 0.478 120.748 120.300 -0.050 0.000 2.151 317 Y HA -0.342 4.071 4.550 -0.228 0.000 0.284 317 Y C 2.393 178.286 175.900 -0.012 0.000 1.166 317 Y CA 2.242 60.315 58.100 -0.044 0.000 1.163 317 Y CB -0.347 38.079 38.460 -0.056 0.000 0.974 317 Y HN 0.371 nan 8.280 nan 0.000 0.511 318 Q N -0.442 119.258 119.800 -0.166 0.000 2.172 318 Q HA -0.037 4.170 4.340 -0.222 0.000 0.200 318 Q C 2.509 178.426 176.000 -0.139 0.000 0.964 318 Q CA 0.992 56.660 55.803 -0.226 0.000 0.855 318 Q CB -0.367 28.373 28.738 0.004 0.000 0.918 318 Q HN 0.667 nan 8.270 nan 0.000 0.444 319 G N 0.276 109.020 108.800 -0.094 0.000 2.421 319 G HA2 -0.168 3.659 3.960 -0.222 0.000 0.217 319 G HA3 -0.168 3.659 3.960 -0.222 0.000 0.217 319 G C 1.328 176.162 174.900 -0.109 0.000 1.143 319 G CA 0.451 45.494 45.100 -0.095 0.000 0.784 319 G HN 0.287 nan 8.290 nan 0.000 0.541 320 V N -0.537 119.308 119.914 -0.115 0.000 3.541 320 V HA 0.084 4.071 4.120 -0.222 0.000 0.267 320 V C 2.239 178.330 176.094 -0.004 0.000 1.213 320 V CA 0.953 63.216 62.300 -0.061 0.000 1.149 320 V CB -0.395 31.391 31.823 -0.062 0.000 0.822 320 V HN 0.413 nan 8.190 nan 0.000 0.462 321 C N -0.722 118.515 119.300 -0.105 0.000 2.543 321 C HA 0.009 4.336 4.460 -0.222 0.000 0.289 321 C C 2.675 177.742 174.990 0.128 0.000 1.368 321 C CA 1.229 60.216 59.018 -0.052 0.000 1.778 321 C CB -0.524 27.013 27.740 -0.339 0.000 2.155 321 C HN 0.585 nan 8.230 nan 0.000 0.529 322 T N 1.408 116.016 114.554 0.090 0.000 2.668 322 T HA -0.273 3.944 4.350 -0.222 0.000 0.265 322 T C 1.333 176.179 174.700 0.244 0.000 1.041 322 T CA 2.209 64.404 62.100 0.157 0.000 1.160 322 T CB -0.479 68.486 68.868 0.161 0.000 0.857 322 T HN 0.381 nan 8.240 nan 0.000 0.455 323 F N 0.106 120.075 119.950 0.031 0.000 2.259 323 F HA 0.166 4.558 4.527 -0.225 0.000 0.298 323 F C 1.869 177.713 175.800 0.072 0.000 1.088 323 F CA -0.174 57.850 58.000 0.039 0.000 1.358 323 F CB -0.731 38.293 39.000 0.040 0.000 1.040 323 F HN 0.198 nan 8.300 nan 0.000 0.505 324 F N 0.184 120.214 119.950 0.133 0.000 2.186 324 F HA -0.134 4.272 4.527 -0.203 0.000 0.299 324 F C 1.992 177.807 175.800 0.025 0.000 1.090 324 F CA 1.454 59.493 58.000 0.064 0.000 1.307 324 F CB -0.522 38.500 39.000 0.036 0.000 1.019 324 F HN -0.090 nan 8.300 nan 0.000 0.489 325 I N 0.513 121.048 120.570 -0.059 0.000 2.162 325 I HA -0.180 3.857 4.170 -0.222 0.000 0.238 325 I C 2.631 178.618 176.117 -0.216 0.000 1.076 325 I CA 1.135 62.318 61.300 -0.195 0.000 1.353 325 I CB -0.932 37.104 38.000 0.060 0.000 1.063 325 I HN 0.174 nan 8.210 nan 0.000 0.408 326 A N 0.317 123.048 122.820 -0.148 0.000 2.234 326 A HA -0.193 3.994 4.320 -0.222 0.000 0.216 326 A C 1.831 179.271 177.584 -0.240 0.000 1.167 326 A CA 1.708 53.630 52.037 -0.192 0.000 0.698 326 A CB -0.987 17.879 19.000 -0.223 0.000 0.779 326 A HN 0.554 nan 8.150 nan 0.000 0.475 327 N N -0.587 117.963 118.700 -0.251 0.000 2.368 327 N HA 0.097 4.704 4.740 -0.222 0.000 0.178 327 N C 1.970 177.348 175.510 -0.220 0.000 1.021 327 N CA 0.681 53.601 53.050 -0.216 0.000 0.875 327 N CB -0.120 38.277 38.487 -0.149 0.000 1.020 327 N HN 0.420 nan 8.380 nan 0.000 0.433 328 A N 1.109 123.729 122.820 -0.333 0.000 1.972 328 A HA -0.033 4.154 4.320 -0.222 0.000 0.219 328 A C 1.907 179.379 177.584 -0.186 0.000 1.169 328 A CA 0.971 52.830 52.037 -0.298 0.000 0.635 328 A CB -0.416 18.300 19.000 -0.473 0.000 0.810 328 A HN 0.192 nan 8.150 nan 0.000 0.446 329 L N -1.714 119.403 121.223 -0.176 0.000 2.477 329 L HA 0.177 4.384 4.340 -0.222 0.000 0.220 329 L C 1.610 178.415 176.870 -0.108 0.000 1.106 329 L CA 0.623 55.391 54.840 -0.119 0.000 0.851 329 L CB -0.493 41.504 42.059 -0.103 0.000 0.994 329 L HN 0.576 nan 8.230 nan 0.000 0.462 330 G N 0.752 109.475 108.800 -0.129 0.000 2.198 330 G HA2 -0.296 3.531 3.960 -0.222 0.000 0.257 330 G HA3 -0.296 3.531 3.960 -0.222 0.000 0.257 330 G C 0.383 175.218 174.900 -0.107 0.000 1.042 330 G CA 0.381 45.413 45.100 -0.113 0.000 0.791 330 G HN 0.543 nan 8.290 nan 0.000 0.502 331 S N -1.351 114.275 115.700 -0.124 0.000 2.600 331 S HA 0.667 5.004 4.470 -0.222 0.000 0.265 331 S C 1.329 175.848 174.600 -0.136 0.000 1.325 331 S CA 0.995 59.126 58.200 -0.115 0.000 1.002 331 S CB 0.221 63.353 63.200 -0.113 0.000 0.921 331 S HN 1.999 nan 8.310 nan 0.000 0.554 332 H N -0.348 118.657 119.070 -0.108 0.000 2.563 332 H HA 0.504 4.927 4.556 -0.222 0.000 0.272 332 H C 1.710 176.953 175.328 -0.142 0.000 1.005 332 H CA 1.262 57.248 56.048 -0.104 0.000 1.171 332 H CB -1.655 28.070 29.762 -0.062 0.000 1.351 332 H HN 2.386 nan 8.280 nan 0.000 0.602 333 L N 0.134 121.241 121.223 -0.195 0.000 3.739 333 L HA -0.154 4.053 4.340 -0.222 0.000 0.442 333 L C 1.126 177.950 176.870 -0.076 0.000 1.241 333 L CA 1.256 55.953 54.840 -0.237 0.000 0.819 333 L CB -3.303 38.369 42.059 -0.645 0.000 1.679 333 L HN 1.285 nan 8.230 nan 0.000 0.889 334 T N -2.298 112.228 114.554 -0.045 0.000 2.181 334 T HA 0.196 4.413 4.350 -0.222 0.000 0.548 334 T C 1.151 175.860 174.700 0.015 0.000 0.864 334 T CA 1.150 63.244 62.100 -0.009 0.000 3.091 334 T CB -1.576 67.294 68.868 0.004 0.000 1.584 334 T HN 2.404 nan 8.240 nan 0.000 0.354 335 V N 1.968 121.885 119.914 0.006 0.000 2.427 335 V HA 0.435 4.421 4.120 -0.222 0.000 0.240 335 V C 1.424 177.530 176.094 0.019 0.000 1.128 335 V CA 1.354 63.666 62.300 0.021 0.000 1.262 335 V CB -1.136 30.693 31.823 0.009 0.000 1.277 335 V HN 1.459 nan 8.190 nan 0.000 0.482 336 G N 1.986 110.803 108.800 0.029 0.000 1.775 336 G HA2 0.377 4.204 3.960 -0.222 0.000 0.059 336 G HA3 0.377 4.204 3.960 -0.222 0.000 0.059 336 G C 0.522 175.439 174.900 0.028 0.000 1.152 336 G CA 0.477 45.590 45.100 0.022 0.000 1.107 336 G HN 1.809 nan 8.290 nan 0.000 0.323 337 Q N 1.304 121.119 119.800 0.024 0.000 3.254 337 Q HA 0.525 4.732 4.340 -0.222 0.000 0.315 337 Q C 1.268 177.293 176.000 0.042 0.000 1.405 337 Q CA 1.000 56.819 55.803 0.026 0.000 0.966 337 Q CB -0.806 27.942 28.738 0.017 0.000 1.706 337 Q HN 0.932 nan 8.270 nan 0.000 0.525 338 Q N -0.634 119.204 119.800 0.062 0.000 2.219 338 Q HA 0.098 4.305 4.340 -0.222 0.000 0.209 338 Q C 1.489 177.522 176.000 0.055 0.000 0.854 338 Q CA 0.529 56.391 55.803 0.098 0.000 0.960 338 Q CB -0.279 28.578 28.738 0.198 0.000 1.116 338 Q HN 0.793 nan 8.270 nan 0.000 0.500 339 L N -0.993 120.248 121.223 0.029 0.000 2.362 339 L HA 0.081 4.288 4.340 -0.222 0.000 0.219 339 L C 1.405 178.283 176.870 0.013 0.000 1.134 339 L CA 1.386 56.231 54.840 0.008 0.000 0.807 339 L CB -0.592 41.470 42.059 0.005 0.000 0.927 339 L HN -0.089 nan 8.230 nan 0.000 0.447 340 T N -0.018 114.550 114.554 0.024 0.000 3.085 340 T HA 0.156 4.373 4.350 -0.222 0.000 0.263 340 T C 1.797 176.513 174.700 0.027 0.000 1.127 340 T CA 1.164 63.277 62.100 0.023 0.000 1.103 340 T CB -0.268 68.614 68.868 0.023 0.000 0.921 340 T HN 0.356 nan 8.240 nan 0.000 0.510 341 I N 0.732 121.324 120.570 0.037 0.000 2.130 341 I HA -0.113 3.924 4.170 -0.222 0.000 0.234 341 I C 2.471 178.594 176.117 0.010 0.000 1.067 341 I CA 0.640 61.961 61.300 0.035 0.000 1.339 341 I CB -0.808 37.227 38.000 0.058 0.000 1.073 341 I HN 0.000 nan 8.210 nan 0.000 0.405 342 V N 1.278 121.187 119.914 -0.008 0.000 2.252 342 V HA -0.360 3.626 4.120 -0.222 0.000 0.255 342 V C 2.532 178.622 176.094 -0.006 0.000 1.071 342 V CA 2.421 64.706 62.300 -0.025 0.000 1.050 342 V CB -0.654 31.145 31.823 -0.040 0.000 0.654 342 V HN 0.381 nan 8.190 nan 0.000 0.448 343 L N -0.505 120.720 121.223 0.004 0.000 2.012 343 L HA -0.194 4.013 4.340 -0.222 0.000 0.210 343 L C 2.516 179.396 176.870 0.016 0.000 1.073 343 L CA 2.643 57.490 54.840 0.012 0.000 0.748 343 L CB -0.521 41.547 42.059 0.014 0.000 0.891 343 L HN 0.431 nan 8.230 nan 0.000 0.431 344 T N -0.690 113.874 114.554 0.017 0.000 2.942 344 T HA 0.001 4.218 4.350 -0.222 0.000 0.265 344 T C 1.862 176.576 174.700 0.023 0.000 1.062 344 T CA 0.797 62.910 62.100 0.021 0.000 1.139 344 T CB -0.333 68.548 68.868 0.022 0.000 0.883 344 T HN 0.476 nan 8.240 nan 0.000 0.468 345 A N 1.537 124.368 122.820 0.019 0.000 1.865 345 A HA -0.063 4.124 4.320 -0.222 0.000 0.217 345 A C 2.555 180.154 177.584 0.025 0.000 1.191 345 A CA 1.433 53.483 52.037 0.021 0.000 0.623 345 A CB -1.261 17.742 19.000 0.006 0.000 0.826 345 A HN 0.299 nan 8.150 nan 0.000 0.444 346 V N 0.121 120.046 119.914 0.019 0.000 2.233 346 V HA -0.309 3.678 4.120 -0.222 0.000 0.252 346 V C 2.555 178.666 176.094 0.027 0.000 1.063 346 V CA 2.194 64.508 62.300 0.024 0.000 1.032 346 V CB -0.729 31.108 31.823 0.024 0.000 0.645 346 V HN 0.537 nan 8.190 nan 0.000 0.446 347 L N -0.404 120.836 121.223 0.027 0.000 2.079 347 L HA -0.151 4.055 4.340 -0.222 0.000 0.210 347 L C 2.578 179.465 176.870 0.029 0.000 1.081 347 L CA 2.521 57.378 54.840 0.028 0.000 0.752 347 L CB -1.752 40.322 42.059 0.026 0.000 0.896 347 L HN 0.429 nan 8.230 nan 0.000 0.433 348 A N -1.496 121.343 122.820 0.032 0.000 1.897 348 A HA -0.122 4.065 4.320 -0.222 0.000 0.215 348 A C 2.521 180.128 177.584 0.038 0.000 1.181 348 A CA 1.565 53.625 52.037 0.038 0.000 0.620 348 A CB -0.471 18.558 19.000 0.048 0.000 0.821 348 A HN 0.411 nan 8.150 nan 0.000 0.443 349 S N 0.178 115.900 115.700 0.036 0.000 2.353 349 S HA -0.168 4.169 4.470 -0.222 0.000 0.222 349 S C 1.804 176.410 174.600 0.010 0.000 1.035 349 S CA 1.612 59.828 58.200 0.027 0.000 1.025 349 S CB -0.606 62.608 63.200 0.023 0.000 0.902 349 S HN 0.526 nan 8.310 nan 0.000 0.440 350 I N 1.484 122.060 120.570 0.010 0.000 2.181 350 I HA -0.268 3.769 4.170 -0.222 0.000 0.247 350 I C 2.544 178.666 176.117 0.008 0.000 1.081 350 I CA 1.415 62.718 61.300 0.006 0.000 1.340 350 I CB -0.763 37.250 38.000 0.023 0.000 1.036 350 I HN 0.394 nan 8.210 nan 0.000 0.417 351 G N -0.324 108.486 108.800 0.017 0.000 2.395 351 G HA2 -0.087 3.740 3.960 -0.222 0.000 0.214 351 G HA3 -0.087 3.740 3.960 -0.222 0.000 0.214 351 G C 0.784 175.693 174.900 0.015 0.000 1.177 351 G CA 0.315 45.426 45.100 0.019 0.000 0.794 351 G HN 0.319 nan 8.290 nan 0.000 0.532 352 T N 1.964 116.529 114.554 0.019 0.000 2.903 352 T HA 0.379 4.596 4.350 -0.222 0.000 0.299 352 T C 0.623 175.324 174.700 0.002 0.000 1.041 352 T CA 0.282 62.393 62.100 0.018 0.000 1.138 352 T CB 1.016 69.898 68.868 0.023 0.000 1.040 352 T HN 0.464 nan 8.240 nan 0.000 0.524 353 A N 2.487 125.307 122.820 0.000 0.000 2.246 353 A HA 0.670 4.857 4.320 -0.222 0.000 0.291 353 A C 1.532 179.105 177.584 -0.018 0.000 1.103 353 A CA -0.313 51.719 52.037 -0.008 0.000 0.844 353 A CB 0.260 19.258 19.000 -0.004 0.000 1.136 353 A HN 0.979 nan 8.150 nan 0.000 0.500 354 G N -1.390 107.397 108.800 -0.021 0.000 3.262 354 G HA2 0.453 4.280 3.960 -0.222 0.000 0.228 354 G HA3 0.453 4.280 3.960 -0.222 0.000 0.228 354 G C 0.407 175.289 174.900 -0.029 0.000 1.197 354 G CA 0.787 45.871 45.100 -0.028 0.000 0.819 354 G HN 1.202 nan 8.290 nan 0.000 0.531 355 V N 0.122 120.020 119.914 -0.027 0.000 3.134 355 V HA 0.613 4.599 4.120 -0.222 0.000 0.313 355 V C -1.562 174.509 176.094 -0.037 0.000 1.069 355 V CA -2.124 60.160 62.300 -0.028 0.000 1.048 355 V CB 1.284 33.096 31.823 -0.020 0.000 1.119 355 V HN 0.026 nan 8.190 nan 0.000 0.461 356 P HA 0.241 nan 4.420 nan 0.000 0.244 356 P C 0.592 177.856 177.300 -0.061 0.000 1.632 356 P CA 1.028 64.097 63.100 -0.052 0.000 0.944 356 P CB 0.217 31.894 31.700 -0.039 0.000 1.569 357 G N -0.367 108.401 108.800 -0.052 0.000 2.512 357 G HA2 0.177 4.004 3.960 -0.222 0.000 0.193 357 G HA3 0.177 4.004 3.960 -0.222 0.000 0.193 357 G C 1.227 176.102 174.900 -0.042 0.000 1.278 357 G CA 0.479 45.547 45.100 -0.052 0.000 0.722 357 G HN 0.217 nan 8.290 nan 0.000 0.925 358 A N 1.114 123.921 122.820 -0.022 0.000 2.259 358 A HA 0.281 4.468 4.320 -0.222 0.000 0.212 358 A C 2.357 179.962 177.584 0.035 0.000 1.178 358 A CA 1.900 53.944 52.037 0.012 0.000 0.734 358 A CB -0.606 18.401 19.000 0.011 0.000 0.774 358 A HN 0.551 nan 8.150 nan 0.000 0.481 359 G N -0.434 108.363 108.800 -0.005 0.000 2.403 359 G HA2 0.081 3.908 3.960 -0.222 0.000 0.216 359 G HA3 0.081 3.908 3.960 -0.222 0.000 0.216 359 G C 1.685 176.739 174.900 0.257 0.000 1.154 359 G CA 1.120 46.261 45.100 0.068 0.000 0.784 359 G HN 0.684 nan 8.290 nan 0.000 0.538 360 A N 1.446 124.366 122.820 0.167 0.000 1.834 360 A HA -0.067 4.120 4.320 -0.222 0.000 0.216 360 A C 2.353 180.117 177.584 0.299 0.000 1.203 360 A CA 1.568 53.749 52.037 0.240 0.000 0.621 360 A CB -0.678 18.356 19.000 0.057 0.000 0.841 360 A HN 0.315 nan 8.150 nan 0.000 0.446 361 I N -1.545 119.155 120.570 0.217 0.000 2.113 361 I HA -0.365 3.672 4.170 -0.222 0.000 0.242 361 I C 2.707 178.929 176.117 0.174 0.000 1.057 361 I CA 2.549 63.975 61.300 0.211 0.000 1.314 361 I CB -0.412 37.658 38.000 0.118 0.000 1.022 361 I HN 0.409 nan 8.210 nan 0.000 0.408 362 M N 0.314 119.998 119.600 0.140 0.000 2.476 362 M HA -0.119 4.227 4.480 -0.222 0.000 0.262 362 M C 1.855 178.230 176.300 0.125 0.000 1.079 362 M CA 1.178 56.543 55.300 0.108 0.000 1.104 362 M CB -0.238 32.414 32.600 0.086 0.000 1.409 362 M HN 0.213 nan 8.290 nan 0.000 0.467 363 L N 0.388 121.728 121.223 0.195 0.000 2.129 363 L HA -0.120 4.086 4.340 -0.222 0.000 0.212 363 L C 2.206 179.145 176.870 0.115 0.000 1.087 363 L CA 2.167 57.111 54.840 0.173 0.000 0.757 363 L CB -1.310 40.889 42.059 0.234 0.000 0.896 363 L HN 0.312 nan 8.230 nan 0.000 0.434 364 A N -0.328 122.545 122.820 0.089 0.000 1.915 364 A HA -0.355 3.832 4.320 -0.222 0.000 0.220 364 A C 2.466 180.042 177.584 -0.014 0.000 1.198 364 A CA 2.618 54.634 52.037 -0.035 0.000 0.647 364 A CB -0.821 18.120 19.000 -0.097 0.000 0.825 364 A HN 0.642 nan 8.150 nan 0.000 0.456 365 M N -0.885 118.722 119.600 0.013 0.000 2.279 365 M HA -0.069 4.278 4.480 -0.222 0.000 0.264 365 M C 1.873 178.183 176.300 0.016 0.000 1.062 365 M CA 1.653 56.960 55.300 0.012 0.000 1.099 365 M CB -0.030 32.582 32.600 0.021 0.000 1.394 365 M HN 0.283 nan 8.290 nan 0.000 0.426 366 V N 0.200 120.131 119.914 0.028 0.000 3.506 366 V HA -0.069 3.918 4.120 -0.222 0.000 0.263 366 V C 1.769 177.880 176.094 0.027 0.000 1.203 366 V CA 0.617 62.934 62.300 0.029 0.000 1.133 366 V CB -0.025 31.819 31.823 0.035 0.000 0.802 366 V HN 0.456 nan 8.190 nan 0.000 0.459 367 L N -0.063 121.172 121.223 0.020 0.000 2.049 367 L HA -0.002 4.205 4.340 -0.222 0.000 0.203 367 L C 2.900 179.767 176.870 -0.005 0.000 1.074 367 L CA 1.833 56.680 54.840 0.011 0.000 0.749 367 L CB -1.028 41.031 42.059 -0.001 0.000 0.907 367 L HN 0.573 nan 8.230 nan 0.000 0.439 368 H N -0.810 118.250 119.070 -0.016 0.000 2.543 368 H HA 0.086 4.509 4.556 -0.222 0.000 0.286 368 H C 2.308 177.632 175.328 -0.007 0.000 1.037 368 H CA 1.497 57.534 56.048 -0.018 0.000 1.250 368 H CB -0.593 29.155 29.762 -0.024 0.000 1.373 368 H HN 0.569 nan 8.280 nan 0.000 0.580 369 S N 0.133 115.834 115.700 0.002 0.000 2.395 369 S HA 0.270 4.607 4.470 -0.222 0.000 0.225 369 S C 2.470 177.076 174.600 0.009 0.000 1.027 369 S CA 1.505 59.709 58.200 0.008 0.000 0.965 369 S CB -0.577 62.631 63.200 0.015 0.000 0.812 369 S HN 1.073 nan 8.310 nan 0.000 0.482 370 V N 0.186 120.107 119.914 0.011 0.000 3.623 370 V HA 0.493 4.480 4.120 -0.222 0.000 0.271 370 V C 1.442 177.533 176.094 -0.006 0.000 1.248 370 V CA 0.724 63.030 62.300 0.009 0.000 1.156 370 V CB -1.389 30.446 31.823 0.019 0.000 0.870 370 V HN 1.270 nan 8.190 nan 0.000 0.453 371 G N 0.861 109.656 108.800 -0.009 0.000 2.401 371 G HA2 0.041 3.868 3.960 -0.222 0.000 0.283 371 G HA3 0.041 3.868 3.960 -0.222 0.000 0.283 371 G C -0.222 174.664 174.900 -0.023 0.000 1.117 371 G CA 0.214 45.305 45.100 -0.016 0.000 1.051 371 G HN 1.884 nan 8.290 nan 0.000 0.510 372 L N -2.436 118.772 121.223 -0.024 0.000 2.422 372 L HA 0.510 4.717 4.340 -0.222 0.000 0.263 372 L C -2.605 174.243 176.870 -0.036 0.000 1.372 372 L CA -2.083 52.740 54.840 -0.029 0.000 0.857 372 L CB 1.378 43.419 42.059 -0.030 0.000 1.024 372 L HN -0.028 nan 8.230 nan 0.000 0.507 373 P HA 0.238 nan 4.420 nan 0.000 0.274 373 P C 0.484 177.739 177.300 -0.076 0.000 1.246 373 P CA -0.435 62.628 63.100 -0.061 0.000 0.795 373 P CB 0.939 32.610 31.700 -0.050 0.000 1.006 374 L N 0.676 121.826 121.223 -0.120 0.000 2.711 374 L HA -0.024 4.183 4.340 -0.222 0.000 0.242 374 L C 1.843 178.668 176.870 -0.075 0.000 1.153 374 L CA 1.401 56.159 54.840 -0.137 0.000 0.898 374 L CB -2.145 39.759 42.059 -0.257 0.000 1.044 374 L HN 0.483 nan 8.230 nan 0.000 0.437 375 T N -5.283 109.238 114.554 -0.055 0.000 2.901 375 T HA 0.024 4.241 4.350 -0.222 0.000 0.252 375 T C 1.062 175.747 174.700 -0.025 0.000 1.035 375 T CA 0.545 62.623 62.100 -0.035 0.000 1.142 375 T CB -0.924 67.925 68.868 -0.031 0.000 0.869 375 T HN 0.354 nan 8.240 nan 0.000 0.442 376 D N 4.150 124.535 120.400 -0.026 0.000 2.359 376 D HA 0.313 4.820 4.640 -0.222 0.000 0.273 376 D C -1.730 174.563 176.300 -0.012 0.000 1.362 376 D CA -1.376 52.613 54.000 -0.019 0.000 1.010 376 D CB -0.412 40.375 40.800 -0.022 0.000 1.090 376 D HN 0.374 nan 8.370 nan 0.000 0.521 377 P HA -0.015 nan 4.420 nan 0.000 0.249 377 P C 0.843 178.152 177.300 0.014 0.000 1.241 377 P CA 0.211 63.314 63.100 0.005 0.000 0.781 377 P CB 0.243 31.947 31.700 0.005 0.000 1.088 378 N N -0.529 118.175 118.700 0.005 0.000 2.173 378 N HA -0.083 4.524 4.740 -0.222 0.000 0.184 378 N C 1.539 177.058 175.510 0.016 0.000 1.025 378 N CA 0.773 53.827 53.050 0.006 0.000 0.852 378 N CB -1.662 36.819 38.487 -0.010 0.000 0.998 378 N HN -0.075 nan 8.380 nan 0.000 0.427 379 V N 1.819 121.738 119.914 0.008 0.000 2.215 379 V HA -0.275 3.712 4.120 -0.222 0.000 0.249 379 V C 2.474 178.612 176.094 0.072 0.000 1.054 379 V CA 2.532 64.847 62.300 0.025 0.000 1.012 379 V CB -1.299 30.521 31.823 -0.004 0.000 0.639 379 V HN 0.556 nan 8.190 nan 0.000 0.448 380 A N -0.931 121.917 122.820 0.047 0.000 2.259 380 A HA 0.096 4.283 4.320 -0.222 0.000 0.212 380 A C 2.075 179.742 177.584 0.137 0.000 1.178 380 A CA 1.688 53.778 52.037 0.087 0.000 0.734 380 A CB -0.517 18.503 19.000 0.033 0.000 0.774 380 A HN 0.669 nan 8.150 nan 0.000 0.481 381 A N -1.271 121.611 122.820 0.104 0.000 2.169 381 A HA 0.557 4.744 4.320 -0.222 0.000 0.210 381 A C 2.161 179.819 177.584 0.123 0.000 1.168 381 A CA 1.112 53.208 52.037 0.097 0.000 0.813 381 A CB -0.359 18.676 19.000 0.059 0.000 0.861 381 A HN 0.739 nan 8.150 nan 0.000 0.481 382 A N -1.100 121.808 122.820 0.147 0.000 1.850 382 A HA 0.033 4.220 4.320 -0.222 0.000 0.212 382 A C 1.964 179.727 177.584 0.298 0.000 1.208 382 A CA 1.241 53.409 52.037 0.220 0.000 0.609 382 A CB -0.996 18.081 19.000 0.129 0.000 0.860 382 A HN 0.635 nan 8.150 nan 0.000 0.448 383 Y N 0.941 121.329 120.300 0.147 0.000 2.348 383 Y HA -0.189 4.244 4.550 -0.193 0.000 0.285 383 Y C 2.130 178.085 175.900 0.092 0.000 1.173 383 Y CA 1.307 59.479 58.100 0.119 0.000 1.263 383 Y CB -0.108 38.400 38.460 0.079 0.000 0.974 383 Y HN 0.289 nan 8.280 nan 0.000 0.547 384 A N -0.847 122.064 122.820 0.152 0.000 2.238 384 A HA 0.078 4.265 4.320 -0.222 0.000 0.210 384 A C 2.071 179.660 177.584 0.009 0.000 1.179 384 A CA 0.512 52.579 52.037 0.050 0.000 0.827 384 A CB -0.496 18.573 19.000 0.115 0.000 0.856 384 A HN 0.624 nan 8.150 nan 0.000 0.488 385 M N -0.523 119.109 119.600 0.054 0.000 2.191 385 M HA 0.017 4.364 4.480 -0.222 0.000 0.262 385 M C 1.618 177.894 176.300 -0.041 0.000 1.083 385 M CA 1.345 56.676 55.300 0.053 0.000 1.154 385 M CB -0.130 32.566 32.600 0.160 0.000 1.344 385 M HN 0.263 nan 8.290 nan 0.000 0.431 386 I N 1.078 121.598 120.570 -0.084 0.000 2.121 386 I HA -0.336 3.701 4.170 -0.222 0.000 0.243 386 I C 2.294 178.305 176.117 -0.176 0.000 1.047 386 I CA 1.798 62.981 61.300 -0.195 0.000 1.308 386 I CB -1.477 36.411 38.000 -0.188 0.000 1.015 386 I HN 0.376 nan 8.210 nan 0.000 0.410 387 L N 0.479 121.563 121.223 -0.233 0.000 2.549 387 L HA -0.043 4.164 4.340 -0.222 0.000 0.229 387 L C 2.272 179.055 176.870 -0.145 0.000 1.158 387 L CA 1.212 55.917 54.840 -0.225 0.000 0.842 387 L CB -0.668 41.216 42.059 -0.291 0.000 0.952 387 L HN 0.252 nan 8.230 nan 0.000 0.452 388 G N -0.099 108.625 108.800 -0.127 0.000 2.464 388 G HA2 -0.049 3.778 3.960 -0.222 0.000 0.217 388 G HA3 -0.049 3.778 3.960 -0.222 0.000 0.217 388 G C 1.016 175.818 174.900 -0.164 0.000 1.138 388 G CA 0.575 45.596 45.100 -0.132 0.000 0.793 388 G HN 0.507 nan 8.290 nan 0.000 0.539 389 I N -2.366 118.128 120.570 -0.128 0.000 3.061 389 I HA 0.487 4.524 4.170 -0.222 0.000 0.341 389 I C 0.432 176.489 176.117 -0.100 0.000 1.457 389 I CA -0.399 60.832 61.300 -0.114 0.000 0.921 389 I CB 1.265 39.217 38.000 -0.080 0.000 1.845 389 I HN -0.202 nan 8.210 nan 0.000 0.535 390 D N 2.469 122.801 120.400 -0.114 0.000 2.149 390 D HA 0.040 4.547 4.640 -0.222 0.000 0.206 390 D C 2.327 178.541 176.300 -0.143 0.000 0.967 390 D CA 1.605 55.535 54.000 -0.116 0.000 0.848 390 D CB 0.442 41.170 40.800 -0.121 0.000 0.998 390 D HN 0.428 nan 8.370 nan 0.000 0.474 391 A N 0.606 123.345 122.820 -0.135 0.000 2.076 391 A HA -0.144 4.043 4.320 -0.222 0.000 0.220 391 A C 2.064 179.559 177.584 -0.147 0.000 1.160 391 A CA 0.835 52.787 52.037 -0.141 0.000 0.653 391 A CB -0.613 18.314 19.000 -0.121 0.000 0.801 391 A HN 0.290 nan 8.150 nan 0.000 0.455 392 I N -0.052 120.450 120.570 -0.113 0.000 2.110 392 I HA -0.207 3.830 4.170 -0.222 0.000 0.236 392 I C 2.392 178.517 176.117 0.013 0.000 1.068 392 I CA 1.304 62.567 61.300 -0.062 0.000 1.333 392 I CB -1.462 36.512 38.000 -0.043 0.000 1.054 392 I HN 0.317 nan 8.210 nan 0.000 0.402 393 L N 0.140 121.371 121.223 0.015 0.000 2.349 393 L HA -0.220 3.986 4.340 -0.222 0.000 0.220 393 L C 2.193 178.947 176.870 -0.194 0.000 1.130 393 L CA 1.032 55.877 54.840 0.009 0.000 0.791 393 L CB -0.664 41.402 42.059 0.012 0.000 0.918 393 L HN 0.321 nan 8.230 nan 0.000 0.444 394 D N 0.269 120.529 120.400 -0.234 0.000 2.120 394 D HA -0.113 4.394 4.640 -0.222 0.000 0.202 394 D C 2.317 178.450 176.300 -0.278 0.000 0.972 394 D CA 1.019 54.847 54.000 -0.286 0.000 0.837 394 D CB 0.126 40.781 40.800 -0.242 0.000 0.989 394 D HN 0.252 nan 8.370 nan 0.000 0.469 395 M N 0.509 119.893 119.600 -0.359 0.000 2.163 395 M HA -0.162 4.185 4.480 -0.222 0.000 0.258 395 M C 2.357 178.372 176.300 -0.476 0.000 1.071 395 M CA 2.085 56.979 55.300 -0.678 0.000 1.093 395 M CB -0.994 30.829 32.600 -1.294 0.000 1.285 395 M HN 0.023 nan 8.290 nan 0.000 0.420 396 G N 0.554 109.204 108.800 -0.250 0.000 2.777 396 G HA2 -0.334 3.493 3.960 -0.222 0.000 0.217 396 G HA3 -0.334 3.493 3.960 -0.222 0.000 0.217 396 G C 1.369 176.180 174.900 -0.149 0.000 1.295 396 G CA 1.724 46.749 45.100 -0.125 0.000 0.800 396 G HN 0.553 nan 8.290 nan 0.000 0.637 397 R N -0.134 120.221 120.500 -0.241 0.000 2.153 397 R HA -0.171 4.036 4.340 -0.222 0.000 0.252 397 R C 2.374 178.624 176.300 -0.083 0.000 1.158 397 R CA 2.403 58.410 56.100 -0.155 0.000 0.975 397 R CB -1.038 29.133 30.300 -0.216 0.000 0.871 397 R HN 0.395 nan 8.270 nan 0.000 0.450 398 T N 1.366 115.866 114.554 -0.090 0.000 2.732 398 T HA -0.132 4.085 4.350 -0.222 0.000 0.261 398 T C 1.796 176.515 174.700 0.032 0.000 1.040 398 T CA 1.346 63.421 62.100 -0.042 0.000 1.145 398 T CB -0.250 68.583 68.868 -0.058 0.000 0.866 398 T HN 0.289 nan 8.240 nan 0.000 0.427 399 M N 1.268 120.926 119.600 0.097 0.000 2.088 399 M HA -0.160 4.187 4.480 -0.222 0.000 0.256 399 M C 2.127 178.505 176.300 0.131 0.000 1.071 399 M CA 1.792 57.191 55.300 0.164 0.000 1.097 399 M CB -0.468 32.316 32.600 0.306 0.000 1.315 399 M HN 0.101 nan 8.290 nan 0.000 0.406 400 V N 1.257 121.245 119.914 0.124 0.000 2.720 400 V HA -0.257 3.730 4.120 -0.222 0.000 0.256 400 V C 1.894 178.080 176.094 0.153 0.000 1.082 400 V CA 1.562 63.962 62.300 0.167 0.000 1.101 400 V CB -1.200 30.704 31.823 0.136 0.000 0.693 400 V HN 0.527 nan 8.190 nan 0.000 0.479 401 N N -0.047 118.702 118.700 0.082 0.000 2.250 401 N HA -0.060 4.547 4.740 -0.222 0.000 0.181 401 N C 1.776 177.312 175.510 0.045 0.000 1.017 401 N CA 1.056 54.137 53.050 0.052 0.000 0.866 401 N CB -0.064 38.425 38.487 0.003 0.000 0.985 401 N HN 0.369 nan 8.380 nan 0.000 0.429 402 V N 1.160 121.104 119.914 0.050 0.000 2.255 402 V HA -0.162 3.824 4.120 -0.222 0.000 0.243 402 V C 2.240 178.364 176.094 0.050 0.000 1.038 402 V CA 1.624 63.950 62.300 0.044 0.000 1.008 402 V CB -0.972 30.880 31.823 0.048 0.000 0.645 402 V HN 0.265 nan 8.190 nan 0.000 0.449 403 T N 0.744 115.330 114.554 0.054 0.000 2.594 403 T HA -0.285 3.932 4.350 -0.222 0.000 0.266 403 T C 1.862 176.464 174.700 -0.164 0.000 1.070 403 T CA 2.104 64.209 62.100 0.008 0.000 1.166 403 T CB -0.993 67.901 68.868 0.043 0.000 0.862 403 T HN 0.648 nan 8.240 nan 0.000 0.436 404 G N 1.396 110.085 108.800 -0.185 0.000 2.532 404 G HA2 -0.281 3.546 3.960 -0.222 0.000 0.222 404 G HA3 -0.281 3.546 3.960 -0.222 0.000 0.222 404 G C 1.213 176.259 174.900 0.243 0.000 1.102 404 G CA 1.369 46.460 45.100 -0.015 0.000 0.742 404 G HN 0.467 nan 8.290 nan 0.000 0.577 405 D N 0.219 120.722 120.400 0.172 0.000 2.120 405 D HA 0.003 4.510 4.640 -0.222 0.000 0.202 405 D C 2.707 179.119 176.300 0.185 0.000 0.972 405 D CA 0.227 54.382 54.000 0.258 0.000 0.837 405 D CB -0.307 40.577 40.800 0.139 0.000 0.989 405 D HN 0.291 nan 8.370 nan 0.000 0.469 406 L N 0.780 122.083 121.223 0.133 0.000 1.976 406 L HA -0.170 4.037 4.340 -0.222 0.000 0.209 406 L C 2.498 179.543 176.870 0.292 0.000 1.071 406 L CA 1.330 56.268 54.840 0.164 0.000 0.746 406 L CB -0.959 41.147 42.059 0.078 0.000 0.890 406 L HN 0.052 nan 8.230 nan 0.000 0.432 407 T N -0.006 114.715 114.554 0.280 0.000 2.565 407 T HA -0.256 3.961 4.350 -0.222 0.000 0.265 407 T C 1.718 176.275 174.700 -0.238 0.000 1.082 407 T CA 1.886 63.920 62.100 -0.110 0.000 1.173 407 T CB -0.848 67.803 68.868 -0.361 0.000 0.864 407 T HN 0.604 nan 8.240 nan 0.000 0.425 408 G N 0.365 108.922 108.800 -0.406 0.000 2.432 408 G HA2 -0.210 3.616 3.960 -0.222 0.000 0.219 408 G HA3 -0.210 3.616 3.960 -0.222 0.000 0.219 408 G C 1.714 176.233 174.900 -0.635 0.000 1.135 408 G CA 1.537 45.855 45.100 -1.305 0.000 0.767 408 G HN 0.487 nan 8.290 nan 0.000 0.550 409 T N 1.623 116.044 114.554 -0.221 0.000 2.668 409 T HA 0.043 4.260 4.350 -0.222 0.000 0.262 409 T C 2.867 177.527 174.700 -0.067 0.000 1.045 409 T CA 1.608 63.660 62.100 -0.081 0.000 1.152 409 T CB -0.550 68.353 68.868 0.058 0.000 0.864 409 T HN 0.368 nan 8.240 nan 0.000 0.419 410 A N 1.427 124.250 122.820 0.004 0.000 1.869 410 A HA -0.150 4.037 4.320 -0.222 0.000 0.218 410 A C 2.294 179.854 177.584 -0.040 0.000 1.203 410 A CA 1.817 53.884 52.037 0.051 0.000 0.638 410 A CB -1.161 17.987 19.000 0.247 0.000 0.831 410 A HN 0.513 nan 8.150 nan 0.000 0.450 411 I N -0.578 119.896 120.570 -0.160 0.000 2.113 411 I HA -0.313 3.724 4.170 -0.222 0.000 0.242 411 I C 2.324 178.324 176.117 -0.196 0.000 1.057 411 I CA 1.930 63.071 61.300 -0.264 0.000 1.314 411 I CB -0.320 37.361 38.000 -0.531 0.000 1.022 411 I HN 0.209 nan 8.210 nan 0.000 0.408 412 V N 0.556 120.332 119.914 -0.229 0.000 2.667 412 V HA -0.172 3.815 4.120 -0.222 0.000 0.252 412 V C 2.513 178.581 176.094 -0.043 0.000 1.065 412 V CA 1.495 63.718 62.300 -0.128 0.000 1.083 412 V CB -0.707 31.023 31.823 -0.155 0.000 0.692 412 V HN 0.497 nan 8.190 nan 0.000 0.468 413 A N -0.050 122.752 122.820 -0.030 0.000 1.933 413 A HA -0.245 3.942 4.320 -0.222 0.000 0.218 413 A C 2.328 179.924 177.584 0.021 0.000 1.175 413 A CA 2.092 54.136 52.037 0.012 0.000 0.628 413 A CB -0.373 18.650 19.000 0.037 0.000 0.814 413 A HN 0.505 nan 8.150 nan 0.000 0.444 414 K N -0.845 119.573 120.400 0.030 0.000 2.167 414 K HA -0.072 4.115 4.320 -0.222 0.000 0.203 414 K C 1.831 178.471 176.600 0.068 0.000 1.052 414 K CA 1.486 57.805 56.287 0.054 0.000 0.956 414 K CB -0.138 32.410 32.500 0.080 0.000 0.735 414 K HN 0.486 nan 8.250 nan 0.000 0.451 415 T N 0.367 114.971 114.554 0.084 0.000 2.777 415 T HA -0.110 4.107 4.350 -0.222 0.000 0.266 415 T C 0.863 175.588 174.700 0.042 0.000 1.040 415 T CA 0.962 63.116 62.100 0.090 0.000 1.141 415 T CB -0.086 68.850 68.868 0.115 0.000 0.868 415 T HN 0.261 nan 8.240 nan 0.000 0.444 416 E N 0.000 120.214 120.200 0.023 0.000 2.725 416 E HA 0.000 4.217 4.350 -0.222 0.000 0.291 416 E CA 0.000 56.404 56.400 0.007 0.000 0.976 416 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 416 E HN 0.000 nan 8.360 nan 0.000 0.440